Article ID Journal Published Year Pages File Type
5394560 Computational and Theoretical Chemistry 2012 7 Pages PDF
Abstract
► The first study to investigate the interaction between H2S and AgnAum+ clusters. ► The H2S binding energy is related to the LUMO energy of bare AgnAum+ clusters. ► AgnAum+ may prefer H2 molecular loss upon H2S reactive collision. ► Alloying makes the Ag atoms more reactive towards H2S and the Au ones less reactive.
Keywords
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
Density functional study of H2S binding on small cationic AgnAum+ (n + m ⩽ 5) clusters
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