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
Abstract
RR) 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.
Topics & Concepts
Density functional theoryNitrideCarbideTransition metalMaterials scienceMetalNanotechnologyChemistryInorganic chemistryMetallurgyComputational chemistryCatalysisOrganic chemistryLayer (electronics)Electrocatalysts for Energy ConversionMachine Learning in Materials ScienceMXene and MAX Phase Materials