A DF-vdW study of the CH4 adsorption on different Ni surfaces

A systematic density functional (DF) theory based study of methane (CH4) adsorption on the three lowest-index Miller Ni surfaces plus two stepped Ni surfaces is presented. A standard GGA type functional (PBE) has been used to compute the total energy and the van der Waals (vdW) contribution included...

• 主要作者: García, J. (author)
• 其他作者: Gonzalez Perez, S. (author), Erazo, Y. (author)
• 格式: article
• 出版: 2017
• 主題: density; functional theory; single; crystal surfaces; augmented; wave method; methane dissociation; ni(111) surfaces; activation; catalysts; dynamics; hydrogen; pd
• 在線閱讀: http://dx.doi.org/10.1016/j.susc.2014.03.012; http://dspace.utpl.edu.ec/handle/123456789/19107