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...

• المؤلف الرئيسي: Maldonado, F. (author)
• مؤلفون آخرون: Stashans, A. (author)
• التنسيق: article
• منشور في: 2016
• الموضوعات: Density functional theory
• الوصول للمادة أونلاين: http://dspace.utpl.edu.ec/handle/123456789/18884