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Gradient-corrected density functional theory was used to investigate the adsorption of H 2 S on Pd(111) surface. Molecular adsorption was found to be stable with H 2 S binding preferentially at top sites. In addition, the adsorption of other S moieties (SH and S) was investigated. SH and S were found to be preferentially bind at the bridge and fcc sites, respectively. The reaction...
In spite of the strong relevance of reactions in electrocatalysis, in particular for the electrochemical energy conversion and storage, the number of theoretical studies addressing electrocatalytic reactions from first principles is still limited. This is due to the fact that there are two factors adding considerable complexity to the theoretical treatment: the presence of the electrolyte at the electrode...
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