Density functional theory studies of transition metal carbides and nitrides as electrocatalysts-Reference-Cited by-同舟云学术

Density functional theory studies of transition metal carbides and nitrides as electrocatalysts

Published:2021 Issue:22 Volume:50 Page:12338-12376
ISSN:0306-0012
Container-title:Chemical Society Reviews
language:en
Short-container-title:Chem. Soc. Rev.

Author:

Tian Dong¹²³^ORCID,Denny Steven R.²,Li Kongzhai¹^ORCID,Wang Hua¹,Kattel Shyam⁴^ORCID,Chen Jingguang G.²³^ORCID

Affiliation:

1. State Key Laboratory of Complex Nonferrous Metal Resources Clean Utilization/Faculty of Metallurgical and Energy Engineering, Kunming University of Science and Technology, Kunming, Yunnan, 650093, China

2. Department of Chemical Engineering, Columbia University, New York, NY, 10027, USA

3. Chemistry Division, Brookhaven National Laboratory, Upton, NY, 11973, USA

4. Department of Physics, Florida A&M University, Tallahassee, FL, 32307, USA

Abstract

This review summarizes density functional theory (DFT) studies of TMCs and TMNs as electrocatalysts. It provides atomistic details of HER, OER, ORR, N2RR and CO2RR and also presents a future outlook in designing TMCs and TMNs based electrocatalysts.

Funder

U.S. Department of Energy

China Scholarship Council

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2021/CS/D1CS00590A

Reference178 articles.

1. Carbide and Nitride Overlayers on Early Transition Metal Surfaces: Preparation, Characterization, and Reactivities

2. Reactions of water and C1 molecules on carbide and metal-modified carbide surfaces