Density Functional Molecular Dynamics Research Articles

Molten-salt-mediated Chemical Looping Oxidative Dehydrogenation of Ethane with In-situ Carbon Capture and Utilization.

The molten-salt-mediated oxidative dehydrogenation (MM-ODH) of ethane (C2H6) via a chemical looping scheme represents an effective carbon capture and utilization (CCU) method for the valorization of ethane-rich shale gas and concurrent mitigation of carbon dioxide (CO2) emissions. Here, stepwise experimentation with Li2CO3-Na2CO3-K2CO3 (LNK) ternary salts (i) assessed how each component of the LNK mixture impacted ethane MM-ODH performance and (ii) explored physicochemical and thermodynamic mechanisms behind melt-induced changes to ethylene (C2H4) and carbon monoxide (CO) yields. Of fifteen screened LNK compositions, nine exhibited ethylene yields greater than 50% at 800°C while maintaining C2H4 selectivities of 85% or higher. LNK salts rich in Li2CO3 content yielded more ethylene and CO on average than their counterparts, and net CO2 capture per cycle reached a maximum of ~75%. Extended MM-ODH cycling also demonstrated long-term stability of a high-performing LNK medium. Density functional theory (DFT) calculations and ab initio molecular dynamics (AIMD) simulations suggested that the molten salt does not directly activate C2H6. Meanwhile, an empirical model informed by experimental data and reaction thermodynamics adequately predicted overall MM-ODH performance from LNK composition and provided insights into the system's primary drivers.

Weak solvation effects and molecular-rich layers induced water-poor Helmholtz layers boost highly stable Zn anode

The advancement of aqueous Zn-based energy storage systems encounters major challenges due to the occurrence of side reactions and the growth of dendrites caused by the highly active nature of water in the aqueous electrolyte. Herein, a zwitterion additive named sulfonated amphoteric betaine (referred to as DMAPS) regulates the Zn2+ electrolyte environment through a weak solvation effect to promote highly stable Zn anodes. The inherently occurring anionic (-SO3-) and cationic (-NR4+) counterions in the DMAPS chain can be effectively separated under an external electric field to enable the creation of distinct ion migration pathways, thereby significantly enhancing the transportation of electrolyte ions. Moreover, DMAPS can be adsorbed onto the surface of Zn anode to form a H2O-poor Helmholtz layer, which can serve as a protective barrier to suppress corrosion of the Zn anode by free H2O and inhibits the formation of differential electric field to facilitate the directional deposition of Zn2+. In addition, density functional theory (DFT) and molecular dynamics (MD) further assisted in demonstrating the intrinsic mechanism of the reconstruction of the solvated sheath structure of Zn2+ by DMAPS. As a result, the Zn//Zn symmetric cell in ZnSO4+DMAPS solution can be cycled steadily for 2100 h at a current density of 1 mA cm-2 and 1 mAh cm-2. The assembled Zn ion hybrid capacitor with ZnSO4+DMAPS electrolyte was stably cycled for 20,000 cycles with 90% capacity retention at 5 A g-1.

Revisiting the Thickness of the Air-Water Interface from Two Extremes of Interface Hydrogen Bond Dynamics.

The air-water interface plays a crucial role in many aspects of science because of its unique properties, such as a two-dimensional hydrogen bond (HB) network and completely different HB dynamics compared to bulk water. However, accurately determining the boundary of interfacial and bulk water, that is, the thickness of the air-water interface, still challenges experimentalists. Various simulation-based methods have been developed to estimate the thickness, converging on a range of approximately 3-10 (Å). In this study, we introduce a novel approach, grounded in density functional theory-based molecular dynamics and deep potential molecular dynamics simulations, to measure the air-water interface thickness, offering a different perspective based on prior research. To capture realistic HB dynamics in the air-water interface, two extreme scenarios of the interface HB dynamics are obtained: one underestimates the interface HB dynamics, while the other overestimates it. Surprisingly, our results suggest that the interface HB dynamics in both scenarios converges as the thickness of the air-water interface increases to 4 (Å). This convergence point, indicative of the realistic interface thickness, is also validated by our calculation of anisotropic decay of OH stretch and the free OH dynamics at the air-water interface.

Mechanism Insight into Direct Amidation Catalyzed by Zr Salts: Evidence of Zr Oxo Clusters as Active Species.

The capricious reactivity and speciation of earth-abundant metals (EAM) hinder the mechanistic understanding essential to boost their efficiency and versatility in catalysis. Moreover, metal's solution chemistry and reactivity are conventionally controlled using organic ligands, while their fundamental chemistry in operando conditions is often overlooked. However, in this study, we showcase how a better understanding of in operando conditions may result in improved catalytic reactions. By assessing the composition and structure of active species for Zr-catalyzed direct amide bond formations under operating conditions, we discovered zirconium oxo clusters form quickly and are likely active species in the reactions. Formation of these clusters dismisses the use of additional organic ligands, inert atmosphere, anhydrous solvents, or even water scavenging to provide amides in good to excellent yields. More specifically, dodeca- and hexazirconium oxo clusters (Zr12 and Zr6, respectively) rapidly form from commercial, readily available Zr salts under reaction conditions known to afford amides directly from nonactivated carboxylic acid and amine substrates. Extended X-ray absorption fine structure (EXAFS) experiments confirm the presence of oxo clusters in solution throughout the reaction, while their key role in the mechanism is supported by an in-depth computational study employing density functional theory (DFT) and molecular dynamics (MD) methods. These results underline the value of (earth-abundant) metals' intrinsic solution chemistry to transformative mechanistic understanding and to enhance the sustainability of organic transformations.

Atomic Level Understanding of the Structural Stability and Catalytic Activity of Nanoporous Gold/Titania Cluster Inverse Catalysts at Ambient and High Temperatures.

Nanoporous gold (NPG) exhibits exceptional catalytic performance at low temperatures, but its activity declines at elevated temperatures due to structural coarsening. Loading metal oxide nanoparticles onto NPG can enhance its catalytic activity at high temperatures. In this work, we used NPG-supported titania nanoparticles as a model system (denoted as Ti2O4/NPG) to study their catalytic activity at ambient and high temperatures with CO oxidation as a probe reaction by density functional theory (DFT) calculation and ab initio molecular dynamics (AIMD) simulations. The possible factors that may affect the CO oxidation reaction pathways and energy profiles on the Ti2O4/NPG, such as oxygen vacancies; silver impurities; Mars-van Krevelen (MvK), Eley-Rideal (ER), or trimolecular Eley-Rideal (TER) mechanisms; and catalytic active sites, were comprehensively investigated. The results showed that reaction energy barriers on Ti2O4/NPG were not significantly decreased compared to the pristine NPG, indicating that their catalytic activities at ambient temperature were comparable. At the evaluated temperature (400 °C), the Ti2O4/NPG exhibited superior thermal stability and maintained its active sites, while the NPG reduced active sites due to surface coarsening. The strong oxide-metal interaction (SOMI) effect between the NPG and Ti2O4 nanoparticles is found to be a main factor for the high structural stability and catalytic activity at high temperatures.

Progress in aluminum-ion battery technology: innovations in cathode materials, electrolyte chemistry, and performance enhancement

The review explores recent advancements in aluminum-ion battery technology, focusing on innovations in cathode materials, electrolyte chemistry, and performance enhancement. Notable developments include new cathode materials like activated carbon and graphene composites, which improve surface area, conductivity, and overall battery performance. Advances in electrolyte formulations, particularly AlCl3-based ionic liquids, have optimized ion transport and stabilized electrochemical processes, extending cycle life and reliability. Studies on ion intercalation mechanisms using density functional theory and molecular dynamics have provided insights into electrode transformations during charge-discharge cycles, aiding in the design of cathode materials with higher ion storage capacities and improved cyclability. These advancements highlight AIBs' potential as a promising alternative for large-scale energy storage applications.

A density functional theory study of nitrogen vacancy center in lonsdaleite

Abstract Lonsdaleite is a carbon allotrope and metastable form of diamond that demonstrates superior mechanical properties over cubic diamond. Here, we report the results of density functional theory (DFT) and molecular dynamics (MD) study of neutral and negative nitrogen vacancy center in lonsdaleite. Interestingly, neutral (NV0) and negative (NV-1) nitrogen-vacancy center in lonsdaleite display a remarkable splitting in the two degenerate ex and ey excited states nearly around ~ 0.5 eV for NV0 and 0.2 eV for NV-1. The thermal stability, dynamic stability, band structure, density of states, and optical properties are computed. The DFT and MD calculations reveal that geometrical structure of NV center in lonsdaleite is both thermally and dynamically stable. In addition, the findings show that NV0 and NV-1centers in lonsdaleite demonstrate splitting in the zero-phonon line (ZPL) due to symmetry reduction from C3v to C1h with respect to NV center in cubic diamond. Furthermore, the results indicate that ZPL falls around ~ 1.76 and 2.25 eV for NV0, while it lies around 1.91 and 2.19 eV for NV-1.

Synergistic enhancement of dewatering of montmorillonite-containing coal slime by novel combined filter aid: an experimental and simulation study

ABSTRACT The efficient dewatering of montmorillonite (Mt)-containing coal slime is still an urgent problem to be solved in coal preparation plant. In this study, the dewatering effect of poly(o-phenylenediamine)/Poly dimethyl diallyl ammonium chloride (POPD/PDADMAC) combined filter aid on Mt-containing coal slime was studied. The dewatering performance of combined filter aid was investigated by vacuum filtration test. The action mechanism of combined filter aid was revealed by contact angle, zeta potential, cake pore and atomic force microscope (AFM). The co-adsorption principle of the combined filter aid was elucidated based on density functional theory (DFT) and molecular dynamics simulation (MD). Compared to PDADMAC, the combined filter aid has better performance for dewatering of Mt-containing coal slime, and has the advantage of low reagent dosage. The combined filter aid can greatly reduce the Mt potential, increase the Mt contact angle, and increase the porosity of the filter cake. There was a co-adsorption effect between the combined filter aid. Specifically, there were ion–dipole interaction, cation–π interaction and Cl ions bridged electrostatic interaction between POPD and PDADMAC. This study has developed a novel combined filter aid, which provides theoretical and technical support for the high-efficiency pressure filtration dewatering of Mt-containing coal slime in coal preparation plants.

High-temperature structure, elasticity, and thermal expansion of ε-ZrH1.8

Zirconium hydride is a promising candidate material for nuclear microreactor applications as a solid-state moderator component, owing to its favorable neutronics properties and good thermal stability over other metal hydrides. In the present work, the crystal structure, thermal expansion, and elastic properties of the hydrogen-rich ε phase hydride were measured at elevated temperatures in the range 300–900 K. Samples were prepared by direct hydriding Zircaloy-4 metal – a nuclear-grade zirconium alloy. Room-temperature lattice parameters agree well with those reported from literature for unalloyed zirconium hydride and fall within an observed quadratic H-content dependence. The coefficients of thermal expansion, determined from lattice expansion and dilatometry, agree well within our work but were about 30 % lower than those reported by others for unalloyed hydrides. Density functional theory-based molecular dynamics simulations were used to compare with thermal expansion and elasticity measurements. Results showed lattice parameter temperature dependence and slope of thermal expansion align with those from measurements. Based on diffraction scans at select temperatures, ε phase remained stable in air up to at least 770 K. Likewise, dilatometry showed smooth thermal expansion up to the thermal decomposition temperature around 950 K. The precise decomposition temperature was not determined via diffraction due to sparse scanning. The complete elastic property measurements were gathered for ε-phase Ziracloy-4 hydride for the first time. Young's modulus was lower compared to the metal and δ hydride phases. High-temperature elasticity measurements were limited to <350 K due to acoustic dissipation effects.

Direct Hydrogen Production Promoted by Laser-Induced Water Plasma.

Hydrogen, as a clean energy carrier, plays an important role in addressing the current energy and environmental crisis. However, conventional hydrogen production technologies require extreme reaction conditions, such as high temperature, high pressure, and catalysts. Herein, we study the microscopic mechanism of laser-induced water plasma and subsequent H2 production with real-time time-dependent density functional theory simulations and ab initio molecular dynamics simulations. The results demonstrate that intense laser excites liquid water to generate nonequilibrium plasma in a warm-dense state, which constitutes a superior reaction environment. Subsequent annealing leads to the recombination of energetic reactive particles to generate H2, O2, and H2O2 molecules. Annealing rate and laser wavelength are shown to modulate the product ratio, and the energy conversion efficiency can reach ∼9.2% with an annealing rate of 1.0 K/fs. This work reveals the nonequilibrium atomistic mechanisms of hydrogen production from laser-induced water plasma and shows far-reaching implications for the design of optically controllable hydrogen technology.

Theoretical insights into laser-assisted field evaporation of ionic compounds

This study addresses the kinetic process of field evaporation of MgO assisted by ultrafast laser pulses combining density functional theory and molecular dynamics. A quantitative model is presented to describe the competitive evaporation of Mg and O ions under various conditions by comparing the activation barriers. The coordination number has a significant impact on the evaporation kinetics. The evaporation ratio of Mg to O rises with increasing DC field strength and laser intensity. Moreover, the energetics of evaporation is in correlation with photo-induced field ionization, revealing distinct mechanisms of evaporation for Mg and O. While Mg undergoes further ionization and field evaporation simultaneously, the evaporation of O is coupled with the relaxation of excited carriers. The final charge state of evaporated O is determined by the DC field strength rather than the laser intensity. Our findings provide insights into laser–matter interactions in ionic compounds and contribute to the development of atom probe techniques.

Data-Driven Approaches for Predicting Catalyst Performance in CO2 Hydrogenation

This paper explores the critical role of data collection and preparation in leveraging machine learning techniques for predicting catalyst performance in CO2 hydrogenation processes. As the global community seeks sustainable solutions to mitigate carbon emissions, understanding the efficiency of catalysts in converting CO2 into valuable chemicals becomes increasingly important. The study discusses various types of data utilized in this context, including both experimental and simulation data, while highlighting their significance in comprehensively understanding key factors such as reaction rates, selectivity, and catalyst stability. For instance, the ability of a catalyst to selectively produce desired products over others can significantly impact the overall economic viability of CO2 hydrogenation processes. Furthermore, stability data sheds light on the longevity and durability of catalysts, revealing insights into deactivation mechanisms that can occur due to factors like sintering, poisoning, or leaching of active sites. On the other hand, simulation data generated from advanced computational methods such as density functional theory (DFT) and molecular dynamics (MD) provides a deeper understanding of the electronic and structural properties of catalysts. These computational techniques allow researchers to predict reaction pathways, activation energies, and the behavior of intermediate species, thereby complementing experimental findings and guiding the design of more effective catalysts. The paper also emphasizes the importance of utilizing publicly available databases and collaborative research datasets, which serve to enhance data accessibility and foster scientific collaboration among researchers in the field. By pooling resources and sharing findings, the scientific community can accelerate the discovery and optimization of novel catalysts. Additionally, the study outlines essential steps in the data preparation process, including rigorous data cleaning, preprocessing, and feature selection, all of which are crucial for ensuring the quality and reliability of the data used in machine learning models. The paper discusses the implementation of cross-validation techniques and performance metrics that help evaluate and validate model predictions, ensuring that the developed models generalize well to unseen data.

Impact of Atomic Defects on Water Contact Angle of 2D Molybdenum Disulfide Surfaces.

Interfacial dynamics within nanofluidic systems are crucial for applications like water desalination and osmotic energy harvesting. Understanding these dynamics can inform the rational optimization of two-dimensional (2D) materials and devices for such applications. This study explores the wetting behavior of realistic 2D MoS2 surfaces incorporating vacancies and atomic steps, known as atomic defects. We employ a combined density functional theory (DFT) and molecular dynamics (MD) computational approach to elucidate the influence of atomic defects on the MoS2-water interface. DFT calculations are utilized to determine the charge distribution within MoS2. Subsequently, free energy calculations are obtained through MD simulations of the MoS2-water interface. Our findings underscore the importance of incorporating atomic defects into MoS2 surfaces for accurate water contact angle (WCA) predictions in nanofluidic simulations, particularly when using Abal et al. force field parameters. However, the force field developed by Liu et al. yielded more accurate results for pristine MoS2 surfaces. While these parameters provide reliable outcomes for pristine MoS2 surfaces, their application to surfaces with defects may lead to underestimation of WCA. This highlights the critical need for realistic surface representations in nanofluidic modeling to accurately capture the complex interactions between water and MoS2 materials.

Solid Polymer Electrolytes with Sacrificial End Groups for a Wide Oxidative Potential and Stable Interface in Lithium Metal Batteries.

Poly(ethylene glycol) (PEG), despite being the most studied polymer electrolyte, suffers from serious drawbacks, which require fundamental studies behind its underperformance in lithium batteries. Here, we report the effect of the terminal group on triarm PEG stars bearing either hydroxyl (TPEG-OH) or carbonate-ketone (TPEG-Carb-ket) terminal groups. The latter is synthesized by a ring-opening reaction triggered by the -OH end group of TPEG-OH and results in a carbonate-ketone functionality. Indeed, the modified chain end is found to act as a sacrificial group by focusing the reactivity of the chain on the terminal group, protecting the rest of the TPEG molecule, which significantly reduces interfacial degradation and achieves a broader electrochemical stability window of up to 4.47 V, high Coulombic efficiency, and capacity retention. It furthermore demonstrates a stable interface with lithium metal after more than 1200 h of stripping and plating. When those electrolytes are investigated in reference cells based on LiFePO4 cathodes and Li anodes, the change in discharge capacity is observed from 118.7 to 113.8 and 108.9 to 5.03 mAh g-1 for TPEG-Carb-ket and TPEG-OH electrolytes, respectively, from the 1st to 100th cycle. The experimental results are further supported by density functional theory calculations and ab initio molecular dynamics simulations.

Synergy of pore size and silanols in an –SVR-type zeolite for efficient dynamic benzene/cyclohexane separation

The efficient purification of cyclohexane is critical, serving as an essential feedstock to produce resins, nylon fibers and pharmaceutical intermediates. However, efficient purification remains a challenging task due to the similarity of cyclohexane and benzene molecules in terms of size and boiling point. In this work, we reported on the synergy of pore size and silanols inside an -SVR-type zeolite for the efficient production of ultrapure cyclohexane (benzene <1 ppm) from benzene/cyclohexane mixture. Under ambient conditions, the SSZ-74 zeolite demonstrated the highest mass-based productivity of 14.5 L/kg for ultrapure cyclohexane among several common zeolites with a considerable dynamic selectivity of ~9.5. The separation ability was evaluated through density functional theory (DFT) calculations and ab initio molecular dynamics (AIMD) simulations. The unique ordered silanols inside the zeolite frameworks demonstrated strong but reversible interactions with benzene through SiOH…π interactions, as revealed by in situ Fourier Transform infrared (FTIR) spectra.

Assessment of Warionia saharea Essential Oil as a Green Corrosion Inhibitor for Mild Steel in HCl: Experimental and Computational Studies

The objective of this research work is the study of the inhibitory effect of Warionia saharea essential oil (WSEO) on the corrosion of mild steel (MS) in molar HCl solution, employing both experimental and theoretical methods. This inhibitory effect (IE) has been evaluated by using a combination of weight loss measurements (LW) and various electrochemical methods, such as open circuit potential (OCP), potentiodynamic polarization (PDP) and electrochemical impedance spectroscopy (EIS) experiments. The LW results indicated that IE increased with inhibitor concentration, reaching 83.34% at 3.00 g/L. The PDP analysis suggested that WSEO functions as a mixed inhibitor, while in the EIS results the Rct values increased with inhibitor concentration to reach 165.8 Ω cm2 at 2.00 g/L, suggesting a defensive film formation by WSEO molecules over the metallic surface. The thermodynamic study demonstrated that the WSEO molecules adsorption on the MS surface followed a Langmuir isotherm, involving mixed physical and chemical (physicochemical) adsorption on the MS surface. Theoretical methods, including density functional theory (DFT) and molecular dynamics (MD) simulations, were employed to elucidate the inhibition mechanisms of the three main components of WSEO. The quantum chemical analysis, using density functional theory (DFT) and molecular dynamics (MD) simulations, showed a low ΔEgap value of 6.30 eV and a low adsorption energy (Eads) value on an Fe (110) substrate of −258 Kcal/mol for (E)-Nerolidol, indicating the significant contribution of this molecule to the overall corrosion inhibition effect of WSEO. The scanning electron microscope (SEM) analysis verified the presence of a protective film formed by the inhibitor on the MS surface. This study highlights the potential of WSEO as a sustainable and green corrosion inhibitor in acidic environments.

MOLECULAR MECHANISM OF PHYSICAL AND MECHANICAL IMPROVEMENT IN GRAPHENE/GRAPHENE OXIDE-EPOXY COMPOSITE MATERIALS.

The performance provided by graphene (Gr) and graphene oxide (GO) additives can be improved by achieving strong adhesion and uniform dispersion in the epoxy resin matrix. In this study, molecular modeling and simulation of DGEBA/DETA based epoxy nanocomposites containing Gr and GO additives were performed. Density functional theory and molecular dynamics simulations were used to investigate interfacial interaction energies and Young's Modulus. Improvement in the interaction energies was studied by controlling the epoxy:hardener ratio, type and the number of oxygen-containing functional groups on the GO, the mass percentage of Gr/GO filler in the epoxy matrix, size and dispersion of GO in the cell. It was demonstrated that functional groups with up to 10% oxygen content in GO significantly increase interfacial interaction energy for large size Gr/GO. Increasing DETA type amine ratio in the preparation of epoxy polymers increases the interaction energy for high oxygen content while decreasing the interaction energy for low oxygen content in GO for small size GO with edge functional groups. The performance of material dramatically decreased even at high DETA hardener and high GO mass percentages when the aggregation factor of Gr/GO was included in simulations that explain lower Gr/GO percentages in the experimental studies.

Molecular picture of electric double layers with weakly adsorbed water.

Water adsorption energy, Eads, is a key physical quantity in sustainable chemical technologies such as (photo)electrocatalytic water splitting, water desalination, and water harvesting. In many of these applications, the electrode surface is operated outside the point (potential) of zero charge, which attracts counter-ions to form the electric double layer and controls the surface properties. Here, by applying density functional theory-based finite-field molecular dynamics simulations, we have studied the effect of water adsorption energy Eads on surface acidity and the Helmholtz capacitance of BiVO4 as an example of metal oxide electrodes with weakly chemisorbed water. This allows us to establish the effect of Eads on the coordination number, the H-bond network, and the orientation of chemisorbed water by comparing an oxide series composed of BiVO4, TiO2, and SnO2. In particular, it is found that a positive correlation exists between the degree of asymmetry ΔCH in the Helmholtz capacitance and the strength of Eads. This correlation is verified and extended further to graphene-like systems with physisorbed water, where the electric double layers (EDLs) are controlled by electronic charge rather than proton charge as in the oxide series. Therefore, this work reveals a general relationship between water adsorption energy Eads and EDLs, which is relevant to both electrochemical reactivity and the electrowetting of aqueous interfaces.

EXPLORING THE STRUCTURAL AND ELECTRONIC CHARACTERISTICS OF AMORPHOUS Ge – Te - In MATERIAL THROUGH AB INITIO METHODS

This study employs density functional theory (DFT) and molecular dynamics to meticulously investigate the structural and electronic properties of ternary chalcogenide compounds, specifically (GeTe4 ) 1-x Inx, and (GeTe5 )1-x Inx across a range of compositions ( x = 0, 5, 10, 15, 20 at %). Utilizing the local density approximation within the framework of first-principles calculations, we comprehensively analyze the pair correlation function, static structural factor, electronic density of states, and electronic band gap energy. Our results reveal a notable decrease in the energy band gap of Germanium-Tellurium with the incorporation of Indium atoms. The structural changes observed in the Ge-Te matrix with Indium doping, as evidenced by the changes in the pair correlation function and static structure factor, are consistent with and supportive of the observed decrease in the band gap energy. This phenomenon is primarilyattributed to the significant contribution of Indium atoms to the conduction band edge, offering new insights into the material’s electronic behaviour.

An intrinsic electromechanical design method for MXene-based electrodes of ultra-highly sensitive and stable pseudocapacitive pressure device

To achieve the optimal performances of flexible pressure devices, the current approaches typically involve extensive experimental trials. However, such methods lack guidance from theoretical models in a positive fashion, not only introducing unpredictability and uncertainty into results but also potentially limiting the applicability of any achieved advancements to the alternative material systems. Here, an electrical-mechanical design model, combining density functional theory and molecular dynamics simulations, was proposed for calculating the specific capacitance and mechanical strength of various modified MXene films. Based on which, the optimal hybrid film entailed the cross-linking of holey reduced graphene oxide and MXene via cysteamine was prepared. This film, upon electromechanical characterizations, has effectively overcome the issues of MXene self-stacking and brittleness, thus validating the conclusions of theoretical predictions. Subsequently, the proposed film was integrated as electrode into a pseudocapacitive pressure sensor, achieving highly sensitivity (∼143,258 kPa−1) and mechanical stability (with capacitance drift below 1.2 % after 10,000-repeated test). Ultimately, the fabricated sensors were developed into sound collection system and robotic skins, respectively, to achieve recognition of distinctive sounds and stable perception of gravity. The calculation-based approach holds enormous potential for the design of two-dementional materials-based pressure sensors.