DFT study of CO2 conversion on InZr3(110) surface
Literature Information
Methanol and methane synthesis from CO2 hydrogenation on a InZr3(110) surface has been studied using density functional theory calculations. The CO2 can be chemically adsorbed via a polydentated configuration and the H2 molecule can dissociate to H atoms spontaneously. The methanol is primarily formed via the HCOO route instead of the RWGS route, due to its higher activation barrier of 1.35 eV for HCO hydrogenation. In the HCOO route, the adsorbed CO2 consecutively hydrogenates to form HCOO, H2COO and the H3CO species. The H3COH is produced via the reaction of H3CO with a surface OH group. Furthermore, the C–O bonds of CO, CHO, CH2O and CH3O species prefer to dissociate to C, CH, CH2 CH3 and surface O species. Methane is formed via the hydrogenation of CHx (x = 0–3) monomers with the highest activation barrier of 1.19 eV for CH3 hydrogenation, which is higher than that of the hydrogenation of H2COO in methanol synthesis via the HCOO route. The surface O species formed during CO2 hydrogenation reacts with the adsorbed H2 molecule to produce an OH group which reacts with a surface H atom to form H2O with an activation barrier of 1.13 eV, which then desorbs to the gas phase. Our calculated results indicate that the InZr3 alloy is a potential candidate catalyst for CO2 utilization and conversion.
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.











![L-Threonine, N-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetraazacyclododec-1-yl]acetyl]-D-phenylalanyl-L-cysteinyl-L-tyrosyl-D-tryptophyl-L-lysyl-L-threonyl-L-cysteinyl-, cyclic (2→7)-disulfide, acetate (salt) (9CI) structure L-Threonine, N-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetraazacyclododec-1-yl]acetyl]-D-phenylalanyl-L-cysteinyl-L-tyrosyl-D-tryptophyl-L-lysyl-L-threonyl-L-cysteinyl-, cyclic (2→7)-disulfide, acetate (salt) (9CI) structure](https://static.chemtradehub.com/structs/177/177943-89-4-6312.webp)


