Double Vacancy Defects Research Articles

First-principles study of lithium behavior in the ABA-stacking trilayer graphene with defects

To investigate the effect of defects on the Li embedding in graphene, we have studied the embedding and migration of Li in graphene with single-vacancy (SV), double-vacancy (DV), and Stone-Wales (SW) defects using the first-principles calculations. The results show that Li atom prefers to embed in regions with defect, and the presence of defect enhances the Li embedding in graphene. From the perspective of solution energy, Li embedded in the defect region of SV is the most stable, followed by the defect region of DV and SW. Migration results reveal that defects lead to an increase in the energy barrier for Li atom migration between layers and that Li is likely to be trapped in the defect region during migration. Open-circuit voltage and theoretical capacity calculations demonstrate that the lithium capacity of the ABA-stacking trilayer perfect graphene is 248 mAh/g. The lithium capacity diminishes to 165 mAh/g when a SW defect is present in the ABA-stacking trilayer graphene. In contrast, the lithium capacity increases to 270 mAh/g and 292 mAh/g when SV or DV defect is present in the ABA-stacking trilayer graphene, respectively. It is sufficient to show that graphene with low-density SW defect is unsuitable for application as electrode materials. Conversely, the low density of SV and DV defects can increase the lithium capacity of the ABA-stacking trilayer graphene at the same time, which will also lead to lithium deposition to some extent.

Effect of vacancy defect on the structural and electrical properties of single-walled silicon nanotube

The effect of vacancy defects on zigzag and armchair single-walled silicon nanotubes (SiNTs) has been investigated using the self-consistent charge density functional tight-binding (SCC-DFTB) method. The findings indicate that the introduction of defects leads to the inability of the smaller-diameter tube to uphold its tubular structure and cluster. Conversely, the larger-diameter tube undergoes an elliptical transformation, yet retains tubular characteristics and hexagonal structures displaying specific symmetry. The double vacancy defect alters the atomic arrangement on the side opposite the defect. The stability of single-walled SiNTs is related to defect type and chiral index. In addition, the single vacancy defect increases the binding energy and stability of the zigzag tube, while causing a rapid decrease in stability of the armchair tube (7,7). The spin polarization phenomenon manifests within the defect tube, resulting in the splitting of the initial degenerate energy band and a significant decrease in its degeneracy. The existence of electronic interaction, results in a prominent manifestation of vacancy-induced magnetism in armchair and zigzag defect tubes. This phenomenon gives rise to localized spin-up bands situated below the Fermi level, as well as localized spin-down bands positioned above the Fermi level. In the energy band structure of most nanotubes, there are conduction bands or valence bands passing through the Fermi level, leading to a transition from semiconductor to semimetal or metal properties.

First principles study on the electronic structure and optical properties of Janus WSeTe with defects and strains

A Janus monolayer can be described as a two-dimensional material with distinct anions on either side of each layer. Two of these distinct chalcogen atoms are situated in the mirror-symmetric lattice positions of the transition metal atoms and are referred to as Janus transition metal dichalcogenides (TMDs). This material breaks the out-of-plane mirror symmetry and thus has excellent properties not found in conventional TMDs. However, during material synthesis, it can generate a number of defects that can substantially alter its properties. Therefore, in this article, the changes in the electronic structure and optical properties of Janus WSeTe when generating single vacancy defects, double vacancy defects and antisite defects have been investigated using first principles study. Assess the stability of the material through computations of its phonon spectrum, AIMD simulation and defect formation energy. Analyse its bandstructure, projected density of states, and optical absorption coefficient to present the change in its properties. The results show that the easiest and most stable form of defect is the substitution of Se atom for Te atom. These defect types change the bandgap value in different ways in Janus WSeTe, which further changes the peak optical absorption coefficient. The lattice constants undergo alterations during the defect generation process. For this purpose, we also investigated the changes in the properties of Janus WSeTe and its defects when subjected to biaxial tensile and compressive strains ranging from −9% to 9 %. As the tensile and compressive strains increase, a gradual decrease in the band gap value is observed. Our findings may serve as a theoretical basis for experiments in the synthesis of Janus WSeTe and the development of electronic devices using monolayer Janus WSeTe.

Construction of carbon and nitride double vacancy defects on ultrathin porous g-C3N4 nanosheets assisted by freeze-drying for enhanced photocatalysis

Graphitic carbon nitride based photocatalysts have been found extensive application in the degradation of antibiotics and organic pollutants. However, the insufficient of surface active sites and the low efficiency of photogenerated charge carriers separation hinder the development. Herein, ultrathin porous polymer carbon nitride nanosheets (PCNS-F) with carbon and nitride double vacancy defects were successfully fabricated. The facile freeze-drying step, following solvent-thermal treatment and preceding the thermal etching process, stands as a critical step for triggering vacancy generation and adjusting the carbon/nitride ratio. The optimized PCNS-F photocatalyst exhibits an ultrathin structure featuring a substantial abundance of defects in a porous state, resulting in exceptional structural characteristics (183.3 m² g-1, 0.84 cm³ g-1). Surface defect sites increase, and the efficient separation and transfer of photo-generated charge carriers are promoted with the introduction of a suitable vacancy density. PCNS-F demonstrated outstanding photocatalytic degradation performances for tetracycline (81.7 %) and methylene blue (97.7 %) under visible light irradiation for 2 h, which are 10 and 7.2 times higher than those of bulk g-C3N4. The active species of ∙O2- was confirmed to play a major role in the photodegradation process. This work provides a mild approach for engineering carbon and nitride double vacancy defects on g-C3N4 nanosheets, accompanied by tuning carbon/nitride ratio, to effectively eliminate pollutants and cleanse the environment.’

Evaluate the potential of BC3 nanosheet in the recognition Methamphetamine drug concentration in the human body: Insights from simulation in the field of medicine

In the present study, monolayer nanosheets of boron carbide (BC3) with both perfect and imperfect structures were compared to the conventional Methamphetamine (MAF) medication using density functional theory (DFT). The findings demonstrated poor interactions between BC3 and MAF, which led to low MAF sensitivity in flawless nanosheets. This study examined the effects of single and double vacancy (SV and DV) defects in the nanosheets in order to better understand how the drug and nanosheet interact. It was discovered that the adsorption energies of MAF onto SV-BC3 and DV-BC3 were roughly −25.61 and −16.86 kcal/mol, respectively. These findings show the extent of the drug-nanosheet interaction. The bandgap and work function of the defective nanosheets were dramatically altered by this adsorption. And yet, during drug adsorption, the perfect BC3 changed mostly in its bandgap, with just a minor change in the work function. Therefore, imperfect nanosheets may act as both Φ-type and electronic sensors for MAF, while an ideal nanosheet may only act as an electronic detector for MAF. Noticeably, the adsorption energy shifted with increasing dielectric constant. In addition, the drug adsorption of DV-BC3 resulted in notable modifications to its magnetic properties.

New insights into the heterogeneous reduction of NO on coal char based on molecular configuration evolution

No report reveals the relationship between coal char molecular configuration and NO heterogeneous reduction. Here, the molecular configuration of char, including pore structure and microcrystalline morphology, was well characterized through synchrotron radiation-based SAXS and WAXS. Furthermore, the universal relationship between molecular configuration and NO heterogeneous reduction was revealed. The adsorption configurations of NO on different defects were calculated through density functional theory (DFT). The results indicate that smaller pores are affected by both monolayer structure and layer stack characteristics, while larger pores are primarily dominated by the latter. The NO decline rate and final reduction efficiency of large higher-rank chars are driven by NO diffusion in larger pores. On the other hand, the active sites and flow patterns in smaller pores synergistically control the decline rate and reduction efficiency of small higher-rank chars. As for lower-rank chars, the diffusion in larger pores and the flow patterns in smaller pores affect the reduction efficiency and decreasing rate of NO, respectively. It is important to note that edge defects control the initial stage of NO reduction, while the single-vacancy and double-vacancy defects dominate the heterogeneous process in the final NO reduction stage. The findings can provide theoretical support for better predicting the NO heterogeneous behavior and thus promote the development of novel ultra-low NOx combustion technologies.

Defective Biphenylene as High-Efficiency Hydrogen Evolution Catalysts.

Electrocatalysts play a pivotal role in advancing the application of water splitting for hydrogen production. This research unveils the potential of defective biphenylenes as high-efficiency catalysts for the hydrogen evolution reaction. Using first-principles simulations, we systematically investigated the structure, stability, and catalytic performance of defective biphenylenes. Our findings unveil that defect engineering significantly enhances the electrocatalytic activity for hydrogen evolution. Specifically, biphenylene with a double-vacancy defect exhibits an outstanding Gibbs free energy of -0.08 eV, surpassing that of Pt, accompanied by a remarkable exchange current density of -3.08 A cm-2, also surpassing that of Pt. Furthermore, we find the preference for the Volmer-Heyrovsky mechanism in the hydrogen evolution reaction, with a low energy barrier of 0.80 eV. This research provides a promising avenue for developing novel metal-free electrocatalysts for water splitting with earth-abundant carbon elements, making a significant step toward sustainable hydrogen production.

Investigation on edge defect characteristics and electronic transport characteristics of graphene nano cutting

The effects of cutting crystal direction and speed on edge morphology, defects and electron transport characteristics were studied by molecular dynamics from the distribution state of defect atoms, the number of defect atoms, cutting force and radial distribution function. The edge defects of zigzag graphene nanoribbons were extracted, and the difficulty of forming different kinds of defects and the influence of different defects on band gap were studied by density functional theory. The results indicate that cutting graphene along the [010] (zigzag) direction has a smaller variance and smoother cutting. The obtained graphene nanoribbons have fewer defects and good edge quality. And the higher the cutting speed, the fewer defects of the graphene nanoribbons formed, resulting in smaller damage. The typical defects at the edges include 5–8–5 defect (double-vacancy defect), 5–9 SV defect (single-vacancy defect), stone wales (SW) defect, chain defect, crack defect and hole defect. The relationship between the magnitude of forming energy values produced by different defect types is as follows: crack defect > chain defect > SW defect > 5–9 SV defect > 5–8–5 defect > hole defect. Hole defect is the most difficult to form. The band gap width of the cut edge containing defects is smaller than that of the perfect graphene nanoribbon, resulting in the increase of the conductivity of the graphene nanoribbon in the direction of metal characteristics. The presence of defects can open the band gap with of intrinsic graphene.

Ultrafast transformation of natural graphite into self-supporting graphene as superior anode materials for lithium-ion batteries

Graphite possesses remarkable potential as an anode material for lithium-ion batteries, thanks to its superb electrical conductivity and eco-friendliness. Nevertheless, challenging issues persist, such as its low maximum theoretical lithium storage capacity and constraints associated with the regular layered structure, which impede its practical application and advancement. In this regard, we proposed a novel approach to enhance the energy storage performance of lithium-ion batteries, involving the modification of natural graphite through irradiation with a high-current pulsed electron beam (HCPEB). Microscopic observations revealed that during the in-situ transformation of graphite particles into self-supporting graphene nanosheets, the high temperature generated by HCPEB irradiation led to the formation of structural defects, including Stone Wales and double vacancy defects. Consequently, the modified natural graphite electrode (particle size 12 μm) exhibited a reversible capacity of 420.4 mAh/g at 0.2C and maintained 94.5% of its reversible capacity after 500 cycles. In comparison to unmodified graphite (particle size 12 μm), the SEI film displayed enhanced stability, significantly improving cycling performance. These findings demonstrated that the defective graphene nanosheet structure enhances lithium storage activity sites, enlarges layer spacing, and enhances lithium storage performance. This study presents an efficient and environmentally friendly method for producing superior anode materials for lithium-ion batteries.

Removal of Phenols by Highly Active Periodate on Carbon Nanotubes: A Mechanistic Investigation.

Carbon nanotubes (CNTs) and their derivatives have been widely exploited to activate various oxidants for environmental remediation. However, the intrinsic mechanism of CNTs-driven periodate (PI) activation remains ambiguous, which significantly impedes their scientific progress toward practical application. Here, we found that CNTs can strongly boost PI activation for the oxidation of various phenols. Reactive oxygen species analysis, in situ Raman characterization, galvanic oxidation process experiments, and electrochemical tests revealed that CNTs could activate PI to form high-potential metastable intermediates (CNTs-PI*) rather than produce free radicals and 1O2, thereby facilitating direct electron transfer from the pollutants to PI. Additionally, we analyzed quantitative structure-activity relationships between rate constants of phenols oxidation and double descriptors (e.g., Hammett constants and logarithm of the octanol-water partition coefficient). The adsorption of phenols on CNT surfaces and their electronic properties are critical factors affecting the oxidation process. Besides, in the CNTs/PI system, phenol adsorbed the CNT surfaces was oxidized by the CNTs-PI* complexes, and products were mainly generated via the coupling reaction of phenoxyl radical. Most of the products adsorbed and accumulated on the CNT surfaces realized phenol removal from the bulk solution. Such a unique non-mineralization removal process achieved an extremely high apparent electron utilization efficiency of 378%. The activity evaluation and theoretical calculations of CNT derivatives confirmed that the carbonyl/ketonic functional groups and double-vacancy defects of the CNTs were the primary active sites, where high-oxidation-potential CNTs-PI* were formed. Further, the PI species could achieve a stoichiometric decomposition into iodate, a safe sink of iodine species, without the generation of typical iodinated byproducts. Our discovery provides new mechanistic insight into CNTs-driven PI activation for the green future of environmental remediation.

Point defects in monolayer borophosphene

Point defects in Borophosphene have been investigated using first principles based density functional theory (DFT) calculations. Stone–Wales (SW), Single Vacancy (SV) and Double Vacancy (DV) defects have been considered. The formation energy of the different defects have been computed revealing that SV and SW defects have the least and highest formation energies, respectively. 55|77,5|6|5, and 5|8|5 ring structures are found to be stable configurations of the SW, SV and DV defects, respectively. STM images of the defects are simulated for their experimental identification. It is observed that most of the images can be correlated with the crystal structure of the defective monolayers. Except one SV defect, all other defects are found to be stable at room temperature. SV defect due to absence of P and DV defect due to absence of BB are found to induce magnetism in the material. The defective borophosphene offer the optical absorption coefficients comparable to graphene and black phosphorene.

The carrier transport properties of zigzag carbon nanotubes with intrinsic defects: An investigation from first principles

Through first-principles calculations, the effects of intrinsic defects on the carrier transport properties of zigzag single-walled carbon nanotubes are investigated. The calculation includes three intrinsic defects: Stone-Wales (SW) defects, single vacancy (SV) defects, and double vacancy (DV) defects. According to the results of the calculations, SW defects improve the carrier mobility of CNT(7, 0), whereas SV and DV defects hinder these properties of CNT(7, 0). The band structure and current-voltage characteristics provide additional support for this conclusion. In addition, the effect of size on the carrier transport properties of intrinsically defective CNT(n, 0) n = 7–15 is considered. When SW defects are introduced into pure CNT(n, 0), the obtained results indicate that the electron mobilities of 3N + 1 and 3N + 2 group structures will increase significantly, and the carrier transport properties will be enhanced. However, the presence of SV or DV defects will increase the effective carrier mass of pure CNT(n, 0). In these instances, the electron and hole mobility in the majority of structures will decrease.

Preparation and performance optimization of MgAl2O4 spinel materials by single-step reaction sintering

To investigate the sintering mechanism of magnesium aluminate (MgAl2O4) spinel material. In this study, MgAl2O4 spinel materials were synthesized by single-step reaction sintering method using light calcined magnesia, white corundum as raw materials, and YSZ (yttrium oxide stabilized zirconia) as additive. The effects of w (MgO + Al2O3) content (20-80 wt%), molding pressure (100 MPa and 200 MPa), and YSZ additive (0-3 wt%) on the phase compositions, microstructures, sintering properties, mechanical properties, and thermal shock resistance were investigated. The results show that increasing the content of w (MgO + Al2O3) from 20 wt% to 80 wt% and molding pressure from 100 MPa to 200 MPa are a benefit to the formation of second MgAl2O4 spinel. Simultaneously this will lead to the increased apparent porosity due to the formation of point defects in MgO crystals during sintering. YSZ addition induced double vacancy defects in the MgAl2O4, which also facilitated the formation of the second MgAl2O4 spinel. Besides, YSZ additives plays a pinning role, preventing the migration of grain boundaries. The positive effect of adding 1 wt% of YSZ is intuitively manifested in increasing the sintering and mechanical properties. The material with superior comprehensive performance can be obtained by adding 1 wt% YSZ additive, 80 wt% of w (MgO + Al2O3), and forming under molding pressure of 200 MPa, followed by sintering at 1600 °C for 2 h. The final material exhibits the diameter shrinkage ratio of 3.32%, volume shrinkage ratio of 7.31%, apparent porosity of 14.21%, bulk density of 3.02 g cm−3, cold compressive strength of 176.88 MPa, and residual strength retention ratio of 84.92% after one thermal shock.

Mechanical properties of graphene nanoplatelets containing random structural defects

Graphene nanoplatelets (GNPs) consist of a small number of graphene sheets connected through van der Waals forces and, like graphene, offer exceptional mechanical, thermal and electric properties. In this work, GNPs are considered as potential reinforcements in composites and their equivalent mechanical properties are computed. Similarly to graphene, the mechanical behavior of GNPs is greatly affected by the presence of structural defects and therefore, a parametric investigation is conducted herein. Three types of planar defects are considered: Stone–Wales, single vacancy and double vacancy defects. The examined parameters include the defect type, density, distribution as well as the number of graphene layers. The Molecular Structural Mechanics approach is employed to simulate the lattice of each graphene sheet, where the C–C covalent bonds are modeled by energetically equivalent beam elements. The van der Waals interactions between two carbon atoms belonging to different graphene sheets are modeled using truss elements with mechanical properties based on Lennard-Jones potential. Equivalent properties are computed by employing a homogenization-like procedure and random fields of the stiffness tensor are obtained through the moving window technique. A severe reduction of the stiffness of GNPs is observed for vacancy defects, which also lead to considerable variability. Inplane behavior, which differs greatly from out of plane behavior, is shown to be much more susceptible to the effect of defects.

Surface-Dependent Adhesion Properties of Graphene on Diamonds for the Fabrication of Nanodevices: A Molecular Dynamics Investigation

The physical performance of a heterostructure is strongly influenced by the adhesion properties. The study of adhesion properties between graphene and diamond lattice is an inescapable issue in the development of diamond-based graphene multifunctional nanodevices. Herein, a series of adhesion intensities have been theoretically examined, and the optimum facet of diamond and theoretically recommended orientation angle were obtained, respectively. Moreover, the atomistic peeling behavior and the effect of three typical graphene topological defects on adhesion intensity were explored. The study demonstrated that the presence of double-vacancy defects impairs the adhesion strength due to the reduction of the contact area. In contrast, the presence of Stone-Wales defects is conducive to enhancing the adhesion strength. Interestingly, the effect of single-vacancy defects mainly depends on the delicate competition between single-atom removal and single-atom attraction enhancement. Meanwhile, the effects of diamond surface morphology on graphene adhesion were systematically elaborated by the modeling of one-dimensional and two-dimensional surfaces, and randomly rough surfaces. The adhesion details of graphene on regularly tunable diamonds were explored, and the relations of adhesion intensity and graphene morphology with the random roughness of a diamond surface were further revealed in depth. Since the mechanical and electrical performance of a graphene–diamond heterostructure is sensitively influenced by the adhesion intensity, our findings provide insight into the substrate design of graphene–diamond hybrid devices.

Effect of vacancy defects on transport in all-phosphorene nanoribbon devices from first principles.

Defects in experimentally manufactured phosphorene nanoribbons (PNRs) occur unavoidably, affecting the functionality of PNR-based devices. In this work, we theoretically propose and investigate an all-PNR devices with single-vacancy (SV) defects and double-vacancy (DV) defects along the zigzag direction, accounting for both hydrogen passivation and non-passivation scenarios. We discovered that, in the case of hydrogen passivation, the DV defect can introduce in-gap states, whereas the SV defect can result in p-type doping. The unpassivated hydrogen nanoribbon exhibits an edge state with a considerable influence on the transport properties, which also masks the effect of defects on transport; furthermore, it demonstrates the phenomenon of negative differential resistance, whose occurrence and characteristics depend less on the presence or absence of defects.

Molecular dynamics of heat transport properties at gallium nitride/graphene/silicon carbide heterointerface

In order to study the thermal transport properties of heterogeneous gallium nitride/graphene/silicon carbide interface, the effects of temperature, size and vacancy defects on the thermal conductance of the interface are investigated by non-equilibrium molecular dynamics method, and the effects of changes of phonon state density and phonon participation rate on the thermal conductance of the interface are further analyzed. The results show that the thermal conductance of the interface increases with temperature increasing. The analysis shows that as temperature rises, the lattice vibration intensity, the density of low frequency phonon states, and the number of phonons involved in heat transport all increase. The change of thermal conductance at the interface of single-layer graphene is higher than that of multi-layer graphene. When the structural size of the heat transport direction is changed and the number of layers of gallium nitride and silicon carbide are changed at the same time, the thermal conductance at the interface does not change significantly, and the phonon scattering of the thermal transport at the interface is almost unaffected. However, as the number of graphene interlayers increases from the first layer to the fifth layer, the interface thermal conductance first decreases and then slowly increases. Because of the fourth layer, the participation rate of low frequency phonons decreases, more phonons are localized, and the number of phonons that do not participate in heat transfer increases, and the interfacial thermal conductance reaches a minimum value of 0.024 GW/(m<sup>2</sup>·K). As the vacancy defect concentration increases, the interfacial thermal conductance first increases gradually and then decreases. The difference is that when the concentration of single vacancy defects is 10%, the interface thermal conductance reaches a maximum value of 0.063 GW/(m<sup>2</sup>·K). When the concentration of double vacancy defects is 12%, the interfacial thermal conductance reaches a maximum value of 0.065 GW/(m<sup>2</sup>·K). The analysis shows that more phonons enter into the delocalisation from the local region and more phonons participate in the heat transfer, leading to the increase of the interface thermal conductance. The results are useful in adjusting the thermal transport performance of GaN devices and provide a theoretical basis for designing the devices with heterogeneous interfaces.

Healing double vacancy defects on graphene: reconstruction by C2 adsorption.

Graphene has emerged as an exciting material because of its widespread applications resulting from its unique properties. Nano-scale engineering of graphene's structure is one of the most active research areas aimed at introducing functionalities to improve the performance or endow the graphene lattice with novel properties. In this regard, conversion between the hexagon and non-hexagon rings becomes an exciting tool to tune the electronic structure of graphene due to the distinct electronic structure and functionalities induced in graphene by each type of ring. This Density Functional Theory (DFT) study is an in-depth look at the adsorption-induced conversion of pentagon-octagon-pentagon rings to hexagon rings, and systematically investigates the possibility of the conversion of pentagon-octagon-pentagon rings to pentagon-heptagon pair rings. Moreover, the bottlenecks for these atomic-level conversions in the lattice structure of graphene and the influence of heteroatom doping on the mechanisms of these transformations are established.

Investigation of unified impact of Ti adatom and N doping on hydrogen gas adsorption capabilities of defected graphene sheets

In this work, we studied the hydrogen adsorption capabilities of functionalized graphene sheets containing a variety of defects (D-G) via molecular dynamics (MD) simulations that govern the mechanisms involved in hydrogen adsorption. Specifically, the graphene sheets containing monovacancy (MV), Stone-Wales (SW), and multiple double vacancy (DV) defects were functionalized with Ti and N atoms to enhance their hydrogen adsorption capacity. We measured the adsorption capacities of the N-/D-G sheets with varying concentrations of Ti adatoms at 300 K and 77 K temperatures and various pressures. Our study revealed that the increasing concentration of Ti adatoms on the D-G sheets led to a significant improvement in the hydrogen adsorption capacity of the graphene sheets. The DV(III)-G sheets showed the maximum adsorption capacity at 300 K because the DV(III)-G sheets had a small number of large-sized pores that bind hydrogen with high binding energy. Thus, hydrogen remained adsorbed even at higher temperatures (300 K). The N doping on the D-G sheets initially reduced their hydrogen adsorption capabilities; however, the N-D-G sheets enhanced their hydrogen adsorption capacity with the increasing concentrations of Ti adatoms. Compared to all other defect types, the Ti–N-DV(III)-G sheet with a Ti concentration of 10.5% showed a hydrogen uptake of 5.5 wt% at 300 K and 100 bar pressure. Thus, the N doping and Ti implantations improved the hydrogen storage capabilities of the graphene sheets, and these findings helped design solid-state hydrogen storage systems operating at ambient conditions and moderate pressure ranges.

A universal approach for predicting electrolyte decomposition in carbon materials: On the basis of thermodynamics

A new methodology based on thermodynamic theorem is introduced and tested here to describe electrochemical side reactions of nonaqueous-based electrolytes in energy storage devices. The reactions are most likely to be triggered by carbon materials that contains active sites including metal atoms and crystalline defects. As an example, decomposition reactions of a widely-used solvent for nonaqueous electrolytes, propylene carbonate (PC), are discussed in detail. Mechanisms and equilibrated electrode potentials of PC decomposition are predicted by generalized computational hydrogen electrode approach, which agrees well with experimental results. Li, Na, K, Mg, Ca, Ti, Cr, Fe, Ni, Mo atoms tethered by single and double vacancy defects are found hazardous in energy storage devices including alkali metal ion batteries and electrochemical capacitors, for they can make PC decompose within the electrode potential window of these devices. Differences in key electronic and thermodynamic properties of studied metal elements are proposed as reactivity descriptors. Dominating contributions to reactivity of metal atoms are unveiled by data engineering. The methodology raised in this work provides broad impact for theoretically predicting side reactions in energy storage devices, and proves the accuracy of generalized computational approach in nonaqueous-based energy storage systems.