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Updated: Oct 18, 2025

Reverse Microemulsion-mediated Synthesis of Monometallic and Bimetallic Early Transition Metal Carbide and Nitride Nanoparticles
Published on: November 27, 2015
Density functional theory studies of transition metal carbides and nitrides as electrocatalysts
Dong Tian1,2,3, Steven R Denny2, Kongzhai Li1
1State 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. kongzhai.li@aliyun.com.
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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