Kwon, Jeong An Kim, Min-Su Shin, Dong Yun Kim, Jin Young Lim, Dong-Hee 2024-01-20T01:33:08Z 2024-01-20T01:33:08Z 2021-09-01 2017-05 1226-086X https://pubs.kist.re.kr/handle/201004/122793 Transition metal nitrides possessing superior electrical conductivity and outstanding oxidation and corrosion resistance have been described as good substitutes for carbon support materials which are vulnerable during proton exchange membrane fuel cell (PEMFC) operation due to corrosion and poor life cycles. A closer theoretical inspection of the stability and electronic properties of titanium nitride supported Pt in comparison with carbon-supported Pt (using graphite and graphene) has been conducted using density functional theory calculations. A single Pt atom adsorbed more strongly to the TiN surface than to both graphite and graphene, causing a larger degree of charge transfer between Pt and TiN. (C) 2017 The Korean Society of Industrial and Engineering Chemistry. Published by Elsevier B.V. All rights reserved. English 한국공업화학회 First-principles understanding of durable titanium nitride (TiN) electrocatalyst supports Article 10.1016/j.jiec.2017.01.008 1 Journal of Industrial and Engineering Chemistry, v.49, pp.69 - 75 Journal of Industrial and Engineering Chemistry 49 69 75 N scie scopus kci ART002224517 000397699300007 2-s2.0-85010901132 Chemistry, Multidisciplinary Engineering, Chemical Chemistry Engineering Article OXYGEN REDUCTION REACTION INITIO MOLECULAR-DYNAMICS TOTAL-ENERGY CALCULATIONS SURFACE-PROPERTIES CATALYTIC-ACTIVITY METAL NANOPARTICLES EFFICIENT TRANSITION DURABILITY Titanium nitride (TiN) Density functional theory (DFT) Charge density difference Bader charge Projected density of states (PDOS)