DFT modelling of hydrogen sulphide adsorption on ?-Cr2O3 (0001) surface

Density functional theory has been used to predict properties of hydrogen sulphide, H2S, adsorption on the ?-Cr2O3 (0001) surface. Five energetically most favourable adsorption configurations have been selected for the study. Our work reveals adsorption geometries as well as discusses electronic and...

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Bibliographische Detailangaben
1. Verfasser: Maldonado, F. (author)
Weitere Verfasser: Stashans, A. (author)
Format: article
Veröffentlicht: 2016
Schlagworte:
Online Zugang:http://dspace.utpl.edu.ec/handle/123456789/18884
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