DFT study of CO2 conversion on InZr3(110) surface

Literature Information

Publication Date 2017-10-17
DOI 10.1039/C7CP03859C
Impact Factor 3.676
Authors


View Original

Abstract

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.

Related Literature

Thiol–yne click chemistry on carbon nanotubes for mediated bioelectrocatalytic glucose oxidation

Monica Brachi, Fabien Giroud, Alan Le Goff

2023-11-21 Paper

DOI: 10.1039/D3TA05412H

Contents list

2023-12-19 Front/Back Matter

DOI: 10.1039/D4TA90002B

Atomic Sn sites on nitrogen-doped carbon as a zincophilic and hydrophobic protection layer for stable Zn anodes

Yijie Wang, Yan Tan, Chuanwei Cheng

2023-11-25 Paper

DOI: 10.1039/D3TA06372K

Inside front cover

2024-01-02 Cover

DOI: 10.1039/D4GC90002B

Inside front cover

2024-01-22 Cover

DOI: 10.1039/D4GC90008A

Fluorinated carbon nitride with a hierarchical porous structure ameliorating PEO for high-voltage, high-rate solid lithium metal batteries

Shuohan Liu, Jieqing Shen, Zhikai Wang, Wensheng Tian, Xiujun Han, Zhixin Chen, Hui Pan, Lei Wang, Dongyu Bian, Shenmin Zhu

2023-11-02 Paper

DOI: 10.1039/D3TA05495K

Correction: Synthesis of TiC nanotube arrays and their excellent supercapacitor performance

Tongxiang Ma, Yuzheng Pan, Junyu Chen, Zhiming Yan, Buxin Chen, Lang Zhao, Liwen Hu, Liangying Wen, Meilong Hu

2023-12-15 Correction

DOI: 10.1039/D3TA90269B

Inhibition of oxygen release and stabilization of the bulk structure of lithium-rich layered oxides by strong Mo–O covalent binding

Huinan Yu, Zhichen Xue, Zhiyuan Xue, Zhongyuan Luo, Chenxi Ding

2023-12-01 Paper

DOI: 10.1039/D3TA05649J

You might also like

Compound Q&A

How should waste containing 2-Ethyl-4-Methyl-1H-Imidazole-5-Carbaldehyde (CAS: 88634-80-4) be handled?

Waste containing 2-Ethyl-4-Methyl-1H-Imidazole-5-Carbaldehyde (CAS: 88634-80-4) ...

88634-80-42-Ethyl-4-Methyl-1H-...
Compound Q&A

What industries use Triethoxy(octyl)silane (CAS: 1385031-14-0)?

Triethoxy(octyl)silane (CAS: 1385031-14-0) is widely used in the pharmaceuticals...

1385031-14-0Triethoxy(octyl)sila...
Compound Q&A

Are there alternatives to 3-iodo-7-nitro-1H-indazole (CAS: 864724-64-1) in synthesis?

Several alternatives to 3-iodo-7-nitro-1H-indazole (CAS: 864724-64-1) exist in t...

864724-64-13-iodo-7-nitro-1H-in...
Compound Q&A

Are there alternatives to Benzene, bis[(trimethoxysilyl)ethyl] (CAS: 266317-71-9) in synthesis?

Yes, there are alternatives to Benzene, bis[(trimethoxysilyl)ethyl] (CAS: 266317...

266317-71-9Benzene, bis[(trimet...
Compound Q&A

Is Isothiazole-3-carbonitrile (CAS: 1452-17-1) safe?

Isothiazole-3-carbonitrile (CAS: 1452-17-1) is generally considered safe when us...

1452-17-1Isothiazole-3-carbon...
Compound Q&A

Is (3-Chlorophenyl)methanol (CAS: 873-63-2) safe?

(3-Chlorophenyl)methanol (CAS: 873-63-2) is considered low to moderately toxic. ...

873-63-2(3-Chlorophenyl)meth...
Compound Q&A

How is (2S,3S)-2-Hydroxy-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-3-(2-naphthyl)propanoic acid (CAS: 959583-98-3) typically synthesized?

(2S,3S)-2-Hydroxy-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-3-(2-naphthyl)pr...

959583-98-3(2S,3S)-2-Hydroxy-3-...
Compound Q&A

What precautions should be taken when handling Methyl 2-(bromomethyl)-5-methoxybenzoate (CAS: 788081-99-2)?

Proper handling of methyl 2-(bromomethyl)-5-methoxybenzoate requires the use of ...

788081-99-2Methyl 2-(bromomethy...
Compound Q&A

What is 6,8-Dibromoimidazo[1,2-a]pyridine-2-carboxylic acid (CAS: 904805-36-3)?

6,8-Dibromoimidazo[1,2-a]pyridine-2-carboxylic acid (CAS: 904805-36-3) is an aro...

904805-36-36,8-Dibromoimidazo[1...
Compound Q&A

Is 3-Amino-5-bromo-2-pyridinecarbonitrile (CAS: 573675-27-1) safe?

3-Amino-5-bromo-2-pyridinecarbonitrile is considered safe when handled under pro...

573675-27-13-Amino-5-bromo-2-py...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

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.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.