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Correction published on 11 May 2016, see Materials 2016, 9(5), 352.

Open AccessArticle
Materials 2016, 9(1), 5; doi:10.3390/ma9010005

First-Principles Study of Mo Segregation in MoNi(111): Effects of Chemisorbed Atomic Oxygen

1
General Research Institute for Nonferrous Metals, Beijing 100088, China
2
School of Materials Science and Engineering, University of Science and Technology Beijing, Beijing 100083, China
3
Power Environmental Energy Research Institute, Covina, CA 91722, USA
*
Author to whom correspondence should be addressed.
Academic Editor: Federico Bella
Received: 7 October 2015 / Revised: 5 December 2015 / Accepted: 17 December 2015 / Published: 26 December 2015
(This article belongs to the Special Issue Electrode Materials)
View Full-Text   |   Download PDF [3036 KB, uploaded 11 May 2016]   |  

Abstract

Segregation at metal alloy surfaces is an important issue because many electrochemical and catalytic properties are directly correlated to the surface composition. We have performed density functional theory calculations for Mo segregation in MoNi(111) in the presence of chemisorbed atomic oxygen. In particular, the coverage dependence and possible adsorption-induced segregation phenomena are addressed by investigating segregation energies of the Mo atom in MoNi(111). The theoretical calculated results show that the Mo atom prefers to be embedded in the bulk for the clean MoNi(111), while it segregates to the top-most layer when the oxygen coverage is thicker than 1/9 monolayer (ML). Furthermore, we analyze the densities of states for the clean and oxygen-chemisorbed MoNi(111), and see a strong covalent bonding between Mo d-band states and O p-states. The present study provides valuable insight for exploring practical applications of Ni-based alloys as hydrogen evolution electrodes. View Full-Text
Keywords: density-functional theory calculation; surface segregation; hydrogen evolution electrode; oxygen chemisorptions; water electrolysis density-functional theory calculation; surface segregation; hydrogen evolution electrode; oxygen chemisorptions; water electrolysis
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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Yu, Y.; Xiao, W.; Wang, J.; Wang, L. First-Principles Study of Mo Segregation in MoNi(111): Effects of Chemisorbed Atomic Oxygen. Materials 2016, 9, 5.

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