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

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

doi:10.1039/d1cs00590a

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

Journal Article · Tue Sep 28 00:00:00 EDT 2021 · Chemical Society Reviews

DOI:https://doi.org/10.1039/d1cs00590a· OSTI ID:1978771

^[1]; Denny, Steven R. ^[2];

^[3]; Wang, Hua ^[3];

^[4];

^[5]

Kunming University of Science and Technology, Yunnan (China); Columbia University, New York, NY (United States); Brookhaven National Laboratory (BNL), Upton, NY (United States)
Columbia University, New York, NY (United States)
Kunming University of Science and Technology, Yunnan (China)
Florida A&M University, Tallahassee, FL (United States)
Columbia University, New York, NY (United States); Brookhaven National Laboratory (BNL), Upton, NY (United States)

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. Furthermore, 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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Research Organization:: Columbia Univ., New York, NY (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0009476; FG02-13ER16381

OSTI ID:: 1978771

Alternate ID(s):: OSTI ID: 1822980

Journal Information:: Chemical Society Reviews, Vol. 50, Issue 22; ISSN 0306-0012

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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