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CO Coverage Effects on Pt(111) from First-Principles Calculations

Published online by Cambridge University Press:  01 February 2011

Bin Shan,
Ligen Wang,
Jangsuk Hyun,
Yang Sang,
Yujun Zhao and
John B Nicholas
Bin Shan
Affiliation:
stanfordbshan@hotmail.com, Nanostellar Inc, Computational Nanoscience, 1141 Kassel Ter, Sunnyvale, CA, 94089, United States
Ligen Wang
Affiliation:
lgwang@nanostellar.com, Nanostellar Inc, 3696 Haven Ave, Redwood City, CA, 94063, United States
Jangsuk Hyun
Affiliation:
jshyun@nanostellar.com, Nanostellar Inc, 3696 Haven Ave, Redwood City, CA, 94063, United States
Yang Sang
Affiliation:
syang@nanostellar.com, Nanostellar Inc, 3696 Haven Ave, Redwood City, CA, 94063, United States
Yujun Zhao
Affiliation:
yzhao@nanostellar.com, Nanostellar Inc, 3696 Haven Ave, Redwood City, CA, 94063, United States
John B Nicholas
Affiliation:
jnicholas@nanostellar.com, Nanostellar Inc, 3696 Haven Ave, Redwood City, CA, 94063, United States
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Abstract

CO saturation coverage on Pt(111) is crucially important in diesel oxidation catalysis. We systematically studied high coverage CO adsorption on the Pt(111) surface using density functional theory (DFT) calculations and classical Monte Carlo (MC) simulations. The zero-coverage limit CO adsorption energy at different binding sites is almost degenerate at the revised Perdew–Burke–Erzernhof functional (RPBE) level. As CO populates the surface, strong through-space repulsion and substrate-mediated metal sharing tends to dominate the stability of adsorbates and alter their binding preferences. The calculated differential binding energy curve and adsorption patterns compare well with experiments.

Keywords

Ptadsorptionsimulation

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