Theoretical insight on reactivity trends in CO2 electroreduction across transition metals

Author:

Akhade Sneha A.1234,Luo Wenjia5674,Nie Xiaowa89101112,Asthagiri Aravind5674,Janik Michael J.1234

Affiliation:

1. Department of Chemical Engineering

2. Fenske Laboratory

3. Pennsylvania State University

4. USA

5. William G. Lowrie Department of Chemical & Biomolecular Engineering

6. The Ohio State University

7. Columbus

8. State Key Laboratory of Fine Chemicals

9. PSU-DUT Joint Center for Energy Research

10. School of Chemical Engineering

11. Dalian University of Technology

12. Dalian 116024

Abstract

Density Functional Theory (DFT) based models have been widely applied towards investigating and correlating the reaction mechanism of CO2 electroreduction (ER) to the activity and selectivity of potential electrocatalysts.

Funder

Directorate for Biological Sciences

Publisher

Royal Society of Chemistry (RSC)

Subject

Catalysis

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