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The water-gas shift (WGS) reaction is central to a spectrum of industrially important catalytic processes, ranging from the manufacture of hydrogen to the processing of biomass-derived feedstocks. Recently, oxide-supported Au catalysts have attracted attention for low-temperature WGS reactions, but the role of the Au/oxide interface in promoting this chemistry remains under debate. In this contribution,...
Density functional theory calculations are used to investigate thermal water decomposition over the close-packed (111), stepped (211), and open (100) facets of transition metal surfaces. A descriptor-based approach is used to determine that the (211) facet leads to the highest possible rates. A range of 96 binary alloys were screened for their potential activity and a rate control analysis was performed...
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