The adsorption properties of H2S on the (100) surface of pyrite have been studied by Car-Parrinello simulations. The predicted adsorption properties have been contrasted to those of water on the same surface. It was found that H2S prefers molecular adsorption on the surface iron sites while the dissociative adsorption is highly unfavorable. The binding of the H2S and HS- species to the Fe sites results from a coordinative covalent bond from the ligand sulfur atom. The adsorption energy at full coverage is much lower than at partial coverage due to steric repulsion among the adsorbates. As opposed to water adsorption, hydrogen bonding plays a marginal role in H2S adsorption. (C) 2003 American Institute of Physics.

Stirling, A., Bernasconi, M., Parrinello, M. (2003). Ab initio simulation of H2S adsorption on the (100) surface of pyrite. THE JOURNAL OF CHEMICAL PHYSICS, 119(9), 4934-4939 [10.1063/1.1595632].

Ab initio simulation of H2S adsorption on the (100) surface of pyrite

BERNASCONI, MARCO;
2003

Abstract

The adsorption properties of H2S on the (100) surface of pyrite have been studied by Car-Parrinello simulations. The predicted adsorption properties have been contrasted to those of water on the same surface. It was found that H2S prefers molecular adsorption on the surface iron sites while the dissociative adsorption is highly unfavorable. The binding of the H2S and HS- species to the Fe sites results from a coordinative covalent bond from the ligand sulfur atom. The adsorption energy at full coverage is much lower than at partial coverage due to steric repulsion among the adsorbates. As opposed to water adsorption, hydrogen bonding plays a marginal role in H2S adsorption. (C) 2003 American Institute of Physics.
Articolo in rivista - Articolo scientifico
Simulazioni Car-Parrinello, superfici cristalline
English
4934
4939
Stirling, A., Bernasconi, M., Parrinello, M. (2003). Ab initio simulation of H2S adsorption on the (100) surface of pyrite. THE JOURNAL OF CHEMICAL PHYSICS, 119(9), 4934-4939 [10.1063/1.1595632].
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10281/6156
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