Screening by kinetic Monte Carlo simulation of Pt-Au(100) surfaces for the steady-state decomposition of nitric oxide in excess dioxygen

Laurent D. Kieken, Matthew Neurock, Donghai Mei

Research output: Contribution to journalReview articlepeer-review

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Abstract

An ab initio-based kinetic Monte Carlo algorithm was developed to simulate the direct decomposition of NO over Pt and different PtAu alloy surfaces. The algorithm was used to test the influence of the composition and the specific atomic surface structure of the alloy on the simulated activity and selectivity to form N 2. Simulations of the steady-state decomposition of NO in excess molecular oxygen on Pt-Au(100) alloy surfaces show that increasing Au from 0 to about 44 atomic percent leads to an increase in the turnover frequency for N 2 formation. Surfaces composed of 50% Pt and 50% Au shows very little enhancement in the activity over that which was found over pure Pt.

Original languageEnglish (US)
Pages (from-to)2234-2244
Number of pages11
JournalJournal of Physical Chemistry B
Volume109
Issue number6
DOIs
StatePublished - Feb 17 2005
Externally publishedYes

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