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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| Formaat: | article |
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2016
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| Online toegang: | http://dspace.utpl.edu.ec/handle/123456789/18884 |
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