Abstract
A theoretical study of oxygen adsorption on gold and gold-silver surfaces by means of density functional theory (DFT) calculations with an atomistic thermodynamic model is performed. The (111) and (211) facets of gold and gold-silver alloy surfaces are considered, and their stabilization is discussed upon adsorption of oxygen depending on O and Ag coverage. The details of how the DFT-based atomistic thermodynamic model can apply to the transition metal surface are also presented in this work.
Highlights
Activation of molecular oxygen is a critical step in heterogeneous catalysis, and the interaction of the molecular oxygen with the metal surface affects the stability and reactivity of the catalyst [1,2,3,4,5,6,7,8,9]
Methoxy and formaldehyde production from methanol [10], CO oxidation [11], ethylene epoxidation [12], and hydrocarbon conversion [13] in catalytic converters can be given as examples for the important catalytic processes including O 2 activation on transition metals
We present the details of density functional theory (DFT)-based atomistic thermodynamic modeling for metal surfaces
Summary
Activation of molecular oxygen is a critical step in heterogeneous catalysis, and the interaction of the molecular oxygen with the metal surface affects the stability and reactivity of the catalyst [1,2,3,4,5,6,7,8,9]. We report on the thermodynamic stability by using an ab initio atomistic thermodynamics method [31, 33,34,35,36,37] of on-surface oxygen on flat and step Au and Ag-Au surfaces as a function of temperature and partial pressure of O 2 as well as change of their properties in the presence of Ag. 2.
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