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• W2323650197 startingPage "5660" @default.
• W2323650197 abstract "The stable form of adsorbed sulfur species and their coverage were investigated on Rh, Ni, and Rh–Ni binary metal surfaces using density functional theory calculations and the ab initio thermodynamics framework. S adsorption, SOx (x = 1–4) adsorption, and metal sulfide formation were examined on Rh(111) and Ni(111) pure metals. Both Rh and Ni metals showed a preference for S surface adsorption rather than SOx adsorption under steam reforming conditions. The transition temperature from a clean surface (<1/9 ML) to S adsorption was identified on Rh(111), Ni(111), Rh1Ni2(111), and Rh2Ni1(111) metals at various P(H2)/P(H2S) ratios. Bimetallic Rh–Ni metals transition to a clean surface at lower temperatures than does the pure Rh metal. Whereas Rh is covered with 1/3 ML of sulfur under the reforming conditions of 4–100 ppm S and 800 °C, Rh1Ni2 is covered with 1/9 ML of sulfur at the lower end of this range (4–33 ppm S). The possibility of sulfate formation on Rh catalysts was examined by considering higher oxygen pressures, a Rh(221) stepped surface, and the interface between a Rh4 cluster and CeO2(111) surface. SOx surface species are stable only at high oxygen pressure or low temperatures outside those relevant to the steam reforming of hydrocarbons." @default.
• W2323650197 created "2016-06-24" @default.
• W2323650197 creator A5015224469 @default.
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• W2323650197 date "2012-03-20" @default.
• W2323650197 modified "2023-10-16" @default.
• W2323650197 title "Ab Initio Thermodynamics Examination of Sulfur Species Present on Rh, Ni, and Binary Rh–Ni Surfaces under Steam Reforming Reaction Conditions" @default.
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• W2323650197 doi "https://doi.org/10.1021/la300129z" @default.
• W2323650197 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/22385258" @default.
• W2323650197 hasPublicationYear "2012" @default.
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