Computational electrocatalysis beyond conventional hydrogen electrode model: CO<sub>2</sub> reduction to C<sub>2</sub> species on copper facilitated by dynamically formed solvent halide ions at the solid–liquid interface-Reference-Cited by-同舟云学术

Computational electrocatalysis beyond conventional hydrogen electrode model: CO₂ reduction to C₂ species on copper facilitated by dynamically formed solvent halide ions at the solid–liquid interface

Published:2024 Issue:9 Volume:15 Page:3330-3338
ISSN:2041-6520
Container-title:Chemical Science
language:en
Short-container-title:Chem. Sci.

Author:

Mao Xin¹,He Tianwei²,Kour Gurpreet¹,Yin Hanqing¹,Ling Chongyi³^ORCID,Gao Guoping⁴,Jin Yonggang⁵,Liu Qingju²^ORCID,O'Mullane Anthony P.¹^ORCID,Du Aijun¹^ORCID

Affiliation:

1. School of Chemistry and Physics, Centre for Material Science, Faculty of Science, Queensland University of Technology, Gardens Point Campus, Brisbane, QLD 4001, Australia

2. Yunnan Key Laboratory for Micro/Nano Materials & Technology, National Center for International Research on Photoelectric and Energy Materials, School of Materials and Energy, Yunnan University, Kunming 650091, China

3. School of Physics, Southeast University, Nanjing, 211189, China

4. MOE Key Lab for Nonequilibrium Synthesis and Modulation of Condensed Matter, School of Physics, Xi'an Jiaotong University, Xi'an, 710049, China

5. CSIRO Mineral Resources, 1 Technology Court, Pullenvale, QLD 4069, Australia

Abstract

CO2 reduction on copper with hydrated alkaline and halide ions at the solid–liquid interface using density functional theory and molecular dynamics simulations.

Funder

Australian Research Council

Publisher

Royal Society of Chemistry (RSC)

Link

http://pubs.rsc.org/en/content/articlepdf/2024/SC/D3SC06471A

Reference52 articles.

1. Progress and Perspectives of Electrochemical CO2 Reduction on Copper in Aqueous Electrolyte

2. Fundamentals and Challenges of Electrochemical CO2 Reduction Using Two-Dimensional Materials

3. How to make the most of carbon dioxide

4. Calculations of Product Selectivity in Electrochemical CO2 Reduction

5. A new mechanism for the selectivity to C1 and C2 species in the electrochemical reduction of carbon dioxide on copper electrodes

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