CO Molecules Research Articles

Compact and high excitation molecular clumps in the extended ultraviolet disk of M83

The extended ultraviolet (XUV) disks of nearby galaxies show ongoing massive-star formation, but their parental molecular clouds remain mostly undetected despite searches in CO(1-0) and CO(2-1). The recent detection of 23 clouds in the higher excitation transition CO(3-2) within the XUV disk of M83 thus requires an explanation. We test the hypothesis introduced to explain the non-detections and recent detection simultaneously: The clouds in XUV disks have a clump-envelope structure similar to those in Galactic star-forming clouds, having dense star-forming clumps (or concentrations of multiple clumps) at their centers, which predominantly contribute to the CO(3-2) emission and are surrounded by less dense envelopes, where CO molecules are photo-dissociated due to the low-metallicity environment there. We utilized new high-resolution ALMA CO(3-2) observations of a subset (11) of the 23 clouds in the XUV disk of M83. We confirm the compactness of the CO(3-2)-emitting dense clumps (or their concentrations), finding clump diameters below the spatial resolution of 6-9 pc. This is similar to the size of the dense gas region in the Orion A molecular cloud, a local star-forming cloud with massive-star formation. The dense star-forming clumps are common between normal and XUV disks. This may also indicate that once the cloud structure is set, the process of star formation is governed by the cloud's internal physics rather than by external triggers. This simple model explains the current observations of clouds with ongoing massive-star formation, although it may require some adjustment, for example including the effect of cloud evolution, to describe star formation in molecular clouds more generally.

Self-Inhibition Phenomena in Cu3Pt Oxidation by CO2.

This study investigates the oxidation behavior of Cu3Pt(100) in CO2 using a combination of ambient-pressure X-ray photoelectron spectroscopy, mass spectroscopy, and density functional theory modeling. Our in situ measurements reveal the simultaneous oxidation and reduction of Cu2O due to the opposing effects of atomic oxygen and CO generated from dissociative CO2 adsorption, leading to a dynamic equilibrium state of simultaneously occurring redox reactions. Complementary atomistic calculations elucidate the inhibitory effects of subsurface Pt enrichment and the counteracting roles of CO2 and CO in surface oxidation and reduction. These results provide mechanistic insights into the dissociative pathway of CO2 molecules and dynamic evolution of surface composition and reactivity of Cu-based alloy catalysts in CO2-rich environments, with broader implications for tuning gas-surface reactions by manipulating gas reactants or solid surface composition.

Te2− modulated heterogeneous remodeling of S atoms in ultrathin ZnIn2S4 nanosheets containing S vacancies synergistically enhances CO2 photoreduction

Reconfiguration of in situ heterojunction composites without interfacial resistance by substitution of homologous anions for the formation of gradient work function differences inducing the formation of built-in electric field is an effective strategy to enhance the charge separation efficiency. Herein, Te2−/ZnIn2S4-VS (Te2−/ZIS-VS) in situ heterojunction was synthesized by substitution of Te2− ions for S2− in ultrathin ZIS containing S vacancies, which can significantly promote photogenerated charge separation, surface electron enrichment, and CO2 adsorption/activation. The presence of S vacancies and adjacent Te2−/S2− double anions, the double active sites constructed by defect engineering promote the desorption of *CO molecules while inhibiting the protonation toward *CHO, which was more favorable for selective CO2 photoreduction to CO. The experimental results showed that the CO yield of Te2−/ZIS-VS was significantly increased to 672.1 μmol g−1 h−1 compared with pristine ZIS (54.3 μmol g−1 h−1) and the CO selectivity was close to 83 %. Notably, the life cycle assessment (LCA) of Te2−/Znln2S4 nanosheets with S-vacancy was performed. The evaluation results showed that most of the 17 impact categories showed low overall impact values and were environmentally friendly. Based on the results of this LCA, suggestions were put forward to further optimize the product to reduce carbon emissions.

DFT based investigations on inherent CO2 adsorption and direct dissociation capability of Ti2C and Nb2C mxenes

Transition metal carbide MXenes, specifically Ti2C and Nb2C, have been investigated for their ability to efficiently adsorb and dissociate CO2 using First Principles Calculations based on Density Functional Theory (FPS-DFT). Pure Ti2C and Nb2C sheets were studied with the adsorption of 1 to 4 CO2 molecules, and the results were analyzed for each case. For 4 CO2 molecules adsorbed on Ti2C and Nb2C sheets, the weight percentage (wt%) ratio was found to be 21.39% and 14.33%, respectively. The Density of States (DOS) analysis revealed that, upon CO2 adsorption, the CO2 molecule dissociates into CO and O atoms on the MXene surface. The CO molecule showed no significant hybridization with the host sheet atoms, whereas the O atom exhibited strong hybridization with the MXene surface. Transition State (TS) profiles illustrated the dissociation steps on both Ti2C and Nb2C surfaces. Phonon calculations confirmed the dynamic stability of both pure and CO2 adsorbed MXenes. Molecular Dynamics (MD) simulations conducted at 900 K indicated uniform temperature and Mean Square displacement (MSD) profiles, suggesting the stability of both pure and CO2 adsorbed MXenes at elevated temperatures, as well as uniform CO2 adsorption behavior. The adsorption energies for Ti2C and Nb2C sheets were calculated to be in the range of -1.89 to -2.77eV, suggesting that the adsorption process is favorable, spontaneous, and predominantly involves chemisorption. These findings indicate that Ti2C and Nb2C MXenes, in their intrinsic forms, are promising candidates for CO2 adsorption and dissociation technologies.

Morphology effect of In2O3/Co3O4 on Co–In2O3 interface formation to drive the hydrogenation of CO2 to methanol

In2O3 is loaded onto Co3O4 with diverse morphologies to prepare In2O3/Co3O4 for better understanding of the interaction between metallic Co and In2O3 in CO2 hydrogenation to methanol. After in-depth characterizations, we found that loading In2O3 on platelike Co3O4 (P–Co) can achieve more uniformly dispersed surface hexagonal In2O3 (h-In2O3) and stronger electron transfer between In2O3 and Co3O4 than Co3O4 with other morphologies. Under reaction stabilization, Co3O4 is transformed into metallic Co0, which can promote the reactivity of h-In2O3 to form cubic In2O3 (c-In2O3), accompanied by the formation of Co3InC0.75 carbide. Especially for In2O3/P–Co, stronger interaction between Co0 and c-In2O3 is formed to produce more oxygen vacancies in comparison with other samples owing to the absent of h-In2O3. Furthermore, density functional theory calculation reveals that H2 and CO2 molecules are more easily adsorbed on Co-c-In2O3 interfacial site. As a result, In2O3/P–Co exhibits the best methanol space-time yield of 11.6 mmol · gcat−1 · h−1 and excellent thermal stability for an additional continuous run of 64 h after reaction stabilization.

Constructing the high-efficiency “celluveyor conveyor” transport systems in membranes by IL@ZIF-8 for efficient CO2/CH4 separation

Inspired by the high-efficiency transport systems combined the “conveyor” transport pathways with the “celluveyor” transport pathways, the ionic liquid imide modified ZIF-8 (IL@ZIF-8) was prepared as a filler and incorporated into the self-polymerization-confined Pebax/polyethylene glycol methyl ether acrylate matrix (SPM) to prepare mixed matrix membranes (MMMs) for efficient CO2/CH4 separation. The incorporated IL@ZIF-8 can construct the high-efficiency “celluveyor conveyor” transport systems that consisted of the “celluveyor” transport pathways and the “conveyor” transport pathways, and it played important roles in MMMs. Therein, the “celluveyor” transport pathways can be constructed with the help of CO2 carriers (Zn2+) in oriented and ordered pore channels of IL@ZIF-8, contributing to promoting rapid CO2 transport in multiple direction. IL was uniformly distributed on ZIF-8, and it acted as “binder” between adjacent ZIF-8 in IL@ZIF-8. IL in IL@ZIF-8 can adsorb CO2 molecules as a consequence of its strong chemical affinity for CO2, and the “conveyor” transport pathways can be constructed with the help of CO2 carriers ([Tf2N]-) in IL for rapid CO2 transport between the adjacent ZIF-8, improving CO2 separation performance of MMMs. Consequently, it was possible to enhance the performance of CO2 separation by constructing the high-efficiency “celluveyor conveyor” transport systems in SPM/IL@ZIF-8 MMMs. Therefore, SPM/IL@ZIF-8 MMMs were endowed with the excellent CO2 separation performance. It showed an enhanced permeability for CO2, which increased by 96.9 %, and a better CO2/CH4 selectivity, which improved by 56.6 %, when compared to the performance of the pure SPM membrane. It implied that the constructed high-efficiency “celluveyor conveyor” transport systems in MMMs were a promising strategy for efficient CO2 separation.

Efficient catalysis for acidic methanol oxidation: Exploration of a Low-Platinum quaternary alloy catalyst via a Two-Step method

The quest for platinum-based catalysts with enhanced catalytic efficacy and durability during the methanol oxidation reaction (MOR) has been a focal point in energy conversion science. Traditional platinum-based catalysts are often constrained by their high platinum content, which escalates economic costs and complicates experimental protocols. In this study, we introduce a low-platinum-loaded catalyst synthesized via a two-step method, which incorporates a four-component alloy. This innovative approach significantly reduces platinum content while maintaining superior catalytic performance through precise control over the alloy’s composition and structure. The two-step synthesis methodology streamlines the conventional multi-step processes, enhancing the catalyst preparation’s efficiency and reproducibility. The resulting PtCoSnCu/N-C alloy catalyst exhibits remarkable catalytic activity in methanol solution, with mass activity and specific activity that are 9.73 and 9.75 times higher, respectively, than those of commercial platinum on carbon (Pt/C) catalysts. Notably, the optimized PtCoSnCu/N-C alloy catalyst demonstrates exceptional long-term stability, outperforming Pt/C in aging and extended stability tests. Density functional theory (DFT) calculations elucidate the optimization of the electronic structure and the synergistic effect of surface atoms in the PtCoSnCu/N-C catalyst, which mitigates the adsorption energy of CO molecules and enhances the utilization rate of active sites during the oxidation process. This research presents a paradigm-shifting low-platinum catalyst strategy for methanol fuel cells, establishing a theoretical foundation for catalyst design and optimization.

Exploring penta-ZnS2 monolayer as potential gas sensor for toxic gases based on first principles

To gain a deeper understanding of the application of ZnS2 monolayer in gas sensors, this paper predicts the electronic properties and gas sensing performance of CO, CH4, Cl2, H2S, NO and NH3 gas molecules adsorbed on ZnS2 monolayer based on first principles research. The results show that ZnS2 is sensitive to CO, Cl2, H2S, NO and NH3 by chemisorption and to CH4 by strong physisorption. The adsorption of gases effectively changes the electronic properties and gas sensing properties on ZnS2, and the bandgap of the adsorbed system changes significantly compared with the intrinsic ZnS2, and the characteristics of the work function can effectively distinguish various gases. Our calculations are of great significance for exploring the sensing applications of ZnS2 monolayer as a new member of the gas sensor family, and we expect that this work will provide new perspectives and theoretical foundations for the possible applications of ZnS2 monolayer in the sensing and processing of CO, CH4, Cl2, H2S, NO and NH3 gases.

IPA: Class 0 Protostars Viewed in CO Emission Using JWST

We investigate the bright CO fundamental emission in the central regions of five protostars in their primary mass assembly phase using new observations from JWST’s Near-Infrared Spectrograph and Mid-Infrared Instrument. CO line emission images and fluxes are extracted for a forest of ∼150 rovibrational transitions from two vibrational bands, v = 1−0 and v = 2−1. However, 13CO is undetected, indicating that 12CO emission is optically thin. We use H2 emission lines to correct fluxes for extinction and then construct rotation diagrams for the CO lines with the highest spectral resolution and sensitivity to estimate rotational temperatures and numbers of CO molecules. Two distinct rotational temperature components are required for v = 1 (∼600 to 1000 K and 2000 to ∼104 K), while one hotter component is required for v = 2 (≳3500 K). 13CO is depleted compared to the abundances found in the interstellar medium, indicating selective UV photodissociation of 13CO; therefore, UV radiative pumping may explain the higher rotational temperatures in v = 2. The average vibrational temperature is ∼1000 K for our sources and is similar to the lowest rotational temperature components. Using the measured rotational and vibrational temperatures to infer a total number of CO molecules, we find that the total gas masses range from lower limits of ∼1022 g for the lowest mass protostars to ∼1026 g for the highest mass protostars. Our gas mass lower limits are compatible with those in more evolved systems, which suggest the lowest rotational temperature component comes from the inner disk, scattered into our line of sight, but we also cannot exclude the contribution to the CO emission from disk winds for higher mass targets.

Toward Accurate Ab Initio Ground-State Potential Energy and Electric Dipole Moment Functions of Carbon Monoxide.

Accurate potential energy and electric dipole moment functions of the CO molecule in its ground electronic state X1Σ+ have been obtained using the single-reference coupled-cluster approach, up to the CCSDTQP level of approximation, in conjunction with the augmented core-valence correlation-consistent basis sets, aug-cc-pCVnZ, up to octuple-zeta quality. The scalar relativistic, adiabatic, and nonadiabatic effects were discussed. The ab initio predicted functions were compared with their experimentally derived counterparts.

Performance for CO gas sensing of janus ReSSe monolayer doped with Fe, Ru and Os from first principles calculation

Abstract Transition metal dichalcogenides (TMDs) have many excellent properties as promising class of two-dimensional materials. In this study, we conducted rigorous calculations utilizing density functional theory to evaluate the potential of Janus ReSSe monolayers, doped with transition metals such as Fe, Ru, and Os, in gas-sensitive applications specifically targeting CO detection. Three stable structures of X-Re15S16Se16 Janus doped with X elements (X = Fe, Os, Ru) were designed. Our findings indicate that the C atom of the CO molecule exhibits a higher affinity for adsorbing onto the X (X = Fe, Os, Ru) transition metal atoms, forming robust X–C bonds, rather than the O atom. Among these bonds, the Os-C bond exhibits the strongest bonding states, followed by the Ru-C bond, while the Fe-C bond behaves the weakest. Notably, the d-orbital peaks of the X (X = Fe, Os, Ru) transition metals display distinct bonding strengths with the C atom. This research may provide a theoretical foundation for the development of new gas sensors based on two-dimensional materials.

P-tuned FeN2 binuclear sites for boosted CO2 electro-reduction

The recycling of CO2 through electrochemical processes offers a promising solution for alleviating the greenhouse effect; however, the activation of CO2 and desorption of *CO in electrocatalytic CO2 reduction (ECR) frequently encounter high energy barriers and competitive hydrogen evolution reactions (HERs), which are urgent problems that need to be addressed. In this study, a catalyst (P100–Fe–N/C) with homogeneous P–tuned FeN2 binuclear sites (N2PFe-FePN2) was successfully synthesised, demonstrating satisfactory performance in the ECR to CO. P100–Fe–N/C attains a peak FECO of 98.01% and a normalized TOF of 664.7 h-1 at −0.7 VRHE, surpassing the performance of the Fe binuclear catalyst without P and single-atoms catalysts. In the MEA cell, a FECO exceeding 90% can still be achieved. Density functional theory analysis indicates that the asymmetric coordination configuration induced by the incorporation of P facilitates a reduction in the system’s energy. The modulation of P results in the d-band centre of the catalyst being positioned closer to the Fermi level, which facilitates the interaction of the catalyst with CO2, allowing more electrons to be injected into the CO2 molecule at the Fe binuclear sites and inhibiting the HER. The P–tuned FeN2 binuclear sites effectively lower the *CO desorption barrier.

Pebax/NC-PCL membrane containing well-distributed PCL grafted biodegradable nano-chitosan particles for CO2 separation

This study presents a novel method to improve carbon dioxide (CO2) separation performance in mixed-matrix membranes (MMMs) by incorporating polycaprolactone (PCL) grafted biodegradable nano-chitosan (NC) particles into a Pebax membrane matrix. Adding NC particles strengthens the interaction between the polymer mixed-matrix and CO2 molecules through functional groups on the NC particles via a facilitated transport mechanism. Grafting NC particles with PCL prevents the aggregation of particles by introducing steric repulsive forces between them, ensuring a well-dispersion of NC particles within the polymer matrix. Gas separation tests revealed that the membrane containing NC-PCL particles at a 1:1 ratio achieved a superior CO2 permeability of 99.8 Barrer and a CO2/N2 selectivity of 234.9. This performance marks a moderate increment of 20.7% in CO2 permeability and a substantial 413% increase in CO2/N2 selectivity compared to the neat Pebax membrane. Overall, the membranes managed to exceed the Robeson upper bound line by enhancing both CO2 permeability and CO2/N2 selectivity simultaneously, thereby better balancing the trade-off effect between selectivity and permeability.

Evaluation of CO2 storage properties and mobility through NMR technique in post-grafting synthetized organically functionalized porous silica

Functionalized porous silica materials were synthesized in alkaline conditions by post-grafting method using hexadecyltrimethylammonium bromide (CTAB) as templating agent, tetraethyl orthosilicate (TEOS) as silica precursors and trialkoxysilanes functionalised with different organic groups. Textural features, halfway between microporosity and mesoporosity, combined with the surface physico-chemical ones related to various organic groups, determined different CO2 storage properties highlighting a strong interaction with the precursor 3-Aminopropyl)triethoxysilane. NMR spectroscopy also showed how physisorption is the mainstream mechanism for CO2 adsorption in all the sorbents, except for the aforementioned organic group in which an important chemisorption contribution occurs. Diffusion and molecular mobility analysis revealed that at least two species coexist within the micro-/meso-pores of the sorbents, namely, CO2 molecules powerfully interacting with the pore surface (pore-surface CO2) and “bulk-like” CO2 filling the central region of the pores. Furthermore, the post functionalization suppresses the diffusion of CO2 molecules through the pore channels with all the functionalized materials exhibiting a single self-diffusion coefficient. On the other side, D// strictly depends on the average pore size of the sorbent.

Hydrogen purification via hydrate-based methods: Insights into H2-CO2-CO hydrate structures, thermodynamics, and kinetics

Hydrate-based H2 purification is promising for removing impurities owing to the cage-like structures formed by water molecules. Understanding the competition mechanism of multicomponent gas molecule in hydrate is critical for improving gas purification efficiency. This study investigated the hydrate structure, thermodynamics, and kinetics of ternary gas mixture (H2–CO2–CO) from natural gas reforming products. The results identified H2–CO2–CO hydrate as type sI and determined the lattice parameters using X-ray diffraction. Raman spectroscopy results confirmed the presence of H2, CO2, and CO gas molecules in the hydrate phase. Increasing pressure, compared to cooling, enhanced CO2 content in hydrate phase. The phase equilibrium conditions and average hydrate dissociation enthalpy (53.47 J/g) were determined using a high-pressure microcalorimeter. Gas chromatography identified that the content of CO2 in the hydrate was the highest, followed by H2, and CO was the least abundant. The molecule dynamics simulation results show CO2 molecule numbers reflected trends in 51262 cages, H2 numbers correlated with changes in 512 cages, while CO numbers showed insignificant variation. Under the gas composition studied, the ability of gas molecules to be incorporated within hydrates decreases in the following order: CO2, H2, and CO.

Molecular weight modulated FRET based logic gate probes for lysosome Al3+ and CO detection

The gas signaling molecules CO and Al3+ play important physiological roles in maintaining homeostatic processes in cells. Rapid monitoring of these two information molecules in the sub-organelle dimension has rarely been reported. To fill this blank, we proposed a new “molecular weight regulated FRET method” to construct new logic gate probes to monitor CO and Al3+ synergetically. We selected naphthalimide and rhodamine as energy transfer groups. Then we designed two silane probes, P-Si-CO and Si-CO, which display different chain lengths to investigate the probes' response to CO and Al3+. Si-CO with low molecular weight is more advantageous for generating significant FRET processes. To show the three-channel and dual detection function of the probe more intuitively, we constructed a novel logic gate model that can detect Al3+ and CO simultaneously. Si-CO also exhibited rewarding cell imaging effects for visualizing the anoxia and starvation process in lysosomes. This work provided a new method for constructing logic-gate probes for detecting Al3+ and CO based on regulating FRET theory.

Unveiling gas transport mechanisms in tunable MXene nanochannels: Insights from molecular dynamics simulations

MXene-based membranes have shown tremendous potential in gas separation applications. Here, molecular dynamics (MD) simulations are used to investigate the effects of varying the structural parameters of Ti₃C₂O₂ nanochannels on the permeation and separation performance of H₂, CO₂, N₂, and CH₄ gases. The results demonstrate that the interlayer spacing significantly influences gas permeability, with wider channels generally exhibiting higher permeance. Channel length, however, has a relatively minor impact on permeability, varying by gas species. Potential of mean force (PMF) analysis reveals that CO₂ molecules face a notable energy barrier at the channel entrance and have the strongest interactions with the MXene interface within the channel, potentially leading to blockage. Spatial density analysis further confirms this CO₂ blockage phenomenon, which diminishes as the interlayer spacing increases. In terms of gas separation selectivity, H₂/CH₄ and H₂/CO₂ mixtures exhibit high selectivity, with maximum values of 41.08 and 27.06, respectively. Notably, the H₂/CO₂ system exhibits a positive correlation between permeability and selectivity, breaking the traditional permeability-selectivity trade-off. This anomalous behavior can be attributed to the CO₂ blockage effect. This study provides theoretical guidance for the design and optimization of MXene-based membrane materials in practical applications.

Nanoscale Synergy: Unveiling Gas Sensing Paradigms Through First Principles Exploration of Vertical Hexagonal Boron Nitride/Graphene Heterostructures

Modern civilization relies on rapid and accurate gas molecule identification at low concentrations for environmental surveillance, civilian security, healthcare evaluation, and inside atmospheric control. Density functional theory simulations are used to study the adsorption of CH4, CO2, PH3, N2O, NH3, O3, and SO2 gas molecules on a vertical hexagonal boron nitride/graphene heterostructure using the CASTEP code. Negative adsorption energy is only detected for NH3, O3, and SO2 gases. Our adsorption energy measurements show that the heterostructure is sensitive to NH3, O3, and SO2 gas molecules but insensitive to other gas molecules, as shown by the positive results. Further electrical and optical properties are only performed on gas‐adsorbed structures. It is found that the pure heterostructure acts like a semiconductor and has a band gap of 1.742 eV, which changes when gas is absorbed. Each of the structures has high absorption coefficients in the UV region, making them promising candidates for optoelectronic devices. The determination of the adsorbed gas type can be achieved by measuring the peak intensity and peak position of reflection or absorption. Heterostructures exhibit superior sensing capabilities for NH3 compared to other gases because of their enhanced adsorption energy, distinctive electrical band gap, and notable optical characteristics.

Exploring the Effect of Ionic Liquid Conformation on the Selective CO2 Capture of Supported Ionic Liquid-Phase Adsorbents Based on ZIFs.

The CO2 adsorption capacity and the CO2/N2 selectivity of a series of Supported Ionic Liquid-Phase adsorbents (SILPs), including the novel inversely structured SILP "Inverse SILPs", are thoroughly investigated. ZIF-8, ZIF-69 and ZIF-70 were involved as the solid matrix, while ILs, having tricyanomethanide (TCM) as an anion and alkyl-methylimidazolium of different alkyl chain lengths (C2, C6, C8) as a cation, were used as the liquid constituents of the SILPs. The ultimate target of the work was to ratify a few recently reported cases of enhanced CO2 absorptivity in ILs due to their incorporation in ZIFs and to corroborate phenomena of CO2/N2 selectivity improvements in ZIFs, due to the presence of ILs. This ambiguity originates from the vague assumption that the pores of the ZIF are filled with the IL phase, and the free pore volume of a SILP is almost zero. Yet, through the integration of theoretical predictions with N2 porosimetry analysis of an actual sample, it is suggested that a thin layer of IL covered the exterior surface of a ZIF crystal. This layer could act as an impermeable barrier for N2, inhibiting the gas molecules from reaching the empty cavities laying underneath the liquid film during porosimetry analysis. This consideration is based on the fact that the solubility of N2 in the IL is very low, and the diffusivity at 77 K is negligible. In this context, the observed result reflects an averaged adsorptivity of both the IL phase and the empty pores of the ZIF. Therefore, it is incorrect to attribute the adsorption capacity of the SILP solely to the mass of the IL that 'hypothetically' nests inside the pore cavities. In fact, the CO2 adsorption capacity of SILPs is always less than the average adsorptivity of an ideal ZIF/IL mixture, where the two phases do not interact. This reduction occurs because some ZIF pores may become inaccessible, particularly when the IL forms a layer on the pore walls, leaving only a small empty core accessible to CO2 molecules. Additionally, the IL layer masks the active sites on the ZIF's pore walls. It should also be noted that the CO2/N2 selectivity increases only when the ZIF's pores are completely filled with the IL phase. This is because ILs have a higher CO2/N2 selectivity compared to the bare ZIF.

Effect of Interfacial Electric Field on 2D Metal/Graphene Electrocatalysts for CO2 Reduction Reaction.

Understanding the influence of local electric fields on electrochemical reactions is crucial for designing highly selective electrocatalysts for CO2 reduction reactions (CO2RR). In this study, we provide a theoretical investigation of the effect of the local electric field induced by the negative-biased electrode and cations in the electrolyte on the energetics and reaction kinetics of CO2RR on 2D hybrid metal/graphene electrocatalysts. Our findings reveal that the electronic structures of the CO2 molecule undergo substantial modification, resulting in the increased adsorption energy of CO-2 on metal/graphene structures, thus reducing the initial barrier of the CO2RR mechanism. This field-assisted CO2RR mechanism promotes CO production while suppressing HCOOH production. Our findings highlight the potential of manipulating electric fields to tailor the pathways of CO2RR, providing new avenues designing selective electrocatalysts.