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

Dong Tian; Steven R. Denny; Kongzhai Li; Hua Wang; Shyam Kattel; Jingguang G. Chen

doi:10.1039/D1CS00590A

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

Dong Tian,

^abc Steven R. Denny,^b Kongzhai Li,

*^a Hua Wang,*^a Shyam Kattel

*^d and Jingguang G. Chen

*^bc

Author affiliations

* Corresponding authors

^a State Key Laboratory of Complex Nonferrous Metal Resources Clean Utilization/Faculty of Metallurgical and Energy Engineering, Kunming University of Science and Technology, Kunming, Yunnan, China
E-mail: kongzhai.li@aliyun.com, wanghua65@163.com

^b Department of Chemical Engineering, Columbia University, New York, NY, USA
E-mail: jgchen@columbia.edu

^c Chemistry Division, Brookhaven National Laboratory, Upton, NY, USA

^d Department of Physics, Florida A&M University, Tallahassee, FL, USA
E-mail: shyam.kattel@famu.edu

Abstract

Transition metal carbides and nitrides are interesting non-precious materials that have been shown to replace or reduce the loading of precious metals for catalyzing several important electrochemical reactions. The purpose of this review is to summarize density functional theory (DFT) studies, describe reaction pathways, identify activity and selectivity descriptors, and present a future outlook in designing carbide and nitride catalysts for the hydrogen evolution reaction (HER), oxygen evolution reaction (OER), oxygen reduction reaction (ORR), nitrogen reduction reaction (N₂RR), CO₂ reduction reaction (CO₂RR) and alcohol oxidation reactions. This topic is of high interest to scientific communities working in the field of electrocatalysis and this review should provide theoretical guidance for the rational design of improved carbide and nitride electrocatalysts.

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https://doi.org/10.1039/D1CS00590A

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Review Article

Submitted

22 Jun 2021

First published

28 Sep 2021

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Chem. Soc. Rev., 2021,50, 12338-12376

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

D. Tian, S. R. Denny, K. Li, H. Wang, S. Kattel and J. G. Chen, Chem. Soc. Rev., 2021, 50, 12338 DOI: 10.1039/D1CS00590A

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

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