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The characteristics of hydrogen adsorption on Li metal atoms dispersed on graphene with boron substitution were investigated for Li clustering, hydrogen bonding characteristics and open metal states of Li adatom by using density functional theory calculations. It is found that Li atoms are well dispersed on boron substituted graphene and can form the (2 ?? 2) pattern because clustering of Li atoms...
In this study, the surface formation energy and electronic structure for the gas atom (H-, C-, or O-adatom) adsorbed on the Ga-terminated (0001 macr) surface in a condition of nitrogen vacancy were extensively investigated using ab initio calculations.
Summary form only given. We study the work functions of cathode surfaces with adsorbed atoms by using ab initio calculations. We used the standard slab geometry to model the surface systems. The tungsten (W) substrates are modeled by 5-layer slabs for the W (001) orientations. This provides one surface as well as bulk regions in all of the slab, which approximate the atomic structure encountered in...
In the present work, we apply an ab initio approach to study the dissociative adsorption of a hydrogen molecule on the palladium (111) surface. Our approach is based on the density functional theory (DFT) with a generalized gradient approximation (GGA). The wave-functions are expanded in a plane-wave basis and the electron-ion interaction is described by ultrasoft pseudopotentials. Several pathways...
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