A DFT sight of oxygen and carbon monoxide coadsorption on Pt-alloy surfaces

DOI

10.2991/icp-14.2014.10How to use a DOI?

Keywords

O and CO Coadsorption; Pt-alloy surfaces; DFT; bifunctional and electronic effect.

Abstract

Coadsorption of oxygen (O) and carbon monoxide (CO) on Platinum-alloy (Pt-alloy) surfaces is investigated by using density functional theory (DFT). Simultaneous coadsorption and alloying are considered in order to get more realistic picture of the electrode condition, i.e., in relation with surface CO tolerant. Significant changes on the most stable configuration for coadsorption of O and CO on PtRu- and PtRuMo-alloy surfaces to that of individual atomic O or pure CO chemisorption are observed. It is found that the pre-covered O surface weakens the adsorption strength of CO on surfaces. However, the influence of coadsorbed O, i.e., bifunctional effect, is significant on monometallic Pt surface and reduces by alloying Pt with Ru. Further alloy with Mo forming PtRuMo causes the bifunctional effect is very similar to that of electronic effect, i.e., pure CO chemisorption on PtRuMo-alloy surfaces.

Copyright

© 2014, the Authors. Published by Atlantis Press.

Open Access

This is an open access article distributed under the CC BY-NC license (http://creativecommons.org/licenses/by-nc/4.0/).

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TY  - CONF
AU  - Wahyu Tri Cahyanto
AU  - Wahyu Widanarto
AU  - Hideaki Kasai
PY  - 2014/10
DA  - 2014/10
TI  - A DFT sight of oxygen and carbon monoxide coadsorption on Pt-alloy surfaces
BT  - Proceedings of the 2014 International Conference on Physics
PB  - Atlantis Press
SP  - 37
EP  - 40
SN  - 2352-541X
UR  - https://doi.org/10.2991/icp-14.2014.10
DO  - 10.2991/icp-14.2014.10
ID  - Cahyanto2014/10
ER  -