Data for: Durability screening of Pt ternary alloy (111) surfaces for oxygen reduction reaction using Density Functional Theory

Published: 24 January 2020| Version 1 | DOI: 10.17632/y6jgsvymgk.1
Contributors:
Byeong-Joo Lee, Jin-Soo Kim

Description

Minimum and maximum surface Pt vacancy formation energy (E_svf(min) (eV), E_svf(max) (eV)), intrinsic surface segregation energy (ISS(eV)), and oxygen-induced surface segregation energy (OISS(eV)) of M and N with respect to PtxMyNz alloy surfaces.

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Computational Materials Science, Catalyst, Computational Aspects of Catalysis

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