52 citations · 94 across the 3 of their papers we have counts for
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CHx adsorption (x=1-4) and thermodynamic stability on CeO2(111) surface: A first-principles investigation
Marco Fronzi, Simone Piccinin, Bernard Delley +2
We present an ab initio investigation of the interaction between methane, its dehydrogenated forms and the cerium oxide surface. In particular, the stoichiometric CeO2(111) surface…
Ag-Cu alloy surfaces in an oxidizing environment: a first-principles study
Simone Piccinin, Catherine Stampfl, Matthias Scheffler
Recent experiments on model catalysts have shown that Ag-Cu alloys have improved selectivity with respect to pure silver for ethylene epoxidation. In this paper we review our first…
First-principles investigation of Ag-Cu alloy surfaces in an oxidizing environment
Simone Piccinin, Catherine Stampfl, Matthias Scheffler
In this paper we investigate by means of first-principles density functional theory calculations the (111) surface of the Ag-Cu alloy under varying conditions of pressure of the su…