NDLI: Implications of coverage-dependent O adsorption for catalytic NO oxidation on the late transition metals

Content Provider	Royal Society of Chemistry (RSC)
Author	Frey, Kurt Schmidt, David J. Schneider, William F. Wolverton, C.
Copyright Year	2014
Abstract	Adsorbate interactions affect both the energies and arrangements of adsorbates on surfaces and consequently influence rates of surface chemical reactions. Here we examine these effects for a rate-limiting O2 dissociation model of catalytic NO oxidation on the late transition metals. We report periodic density functional theory calculations of atomic oxygen adsorption on the (0001) facets of Ru, Os, and Co, and the (111) facets of Rh, Ir, Ni, Pd, Pt, Cu, Ag, and Au and correlate these results using cluster expansion (CE) representations. We use grand canonical Monte Carlo simulations implementing these CE Hamiltonians to determine both the number and energetics of first-nearest-neighbor binding site vacancies available for the dissociative adsorption of O2 at conditions representative of catalytic NO oxidation. We estimate steady-state turnover frequencies and compare results to predictions using non-interacting adsorbates. We show that coverage dependence manifests itself in both the energetics and statistical availability of reaction sites and causes rates to deviate substantially from the coverage-independent limit.
Starting Page	4356
Ending Page	4365
Page Count	10
File Format	HTM / HTML PDF
ISSN	20444753
Volume Number	4
Issue Number	12
Journal	Catalysis Science & Technology
DOI	10.1039/c4cy00763h
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Subscribed
Subject Keyword	Energetics Monte Carlo method Cu Oxygen Adsorption Density functional theory Cluster expansion Dissociative Correlation and dependence
Content Type	Text
Resource Type	Article
Subject	Catalysis

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