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CH 4 dissociation on Ni surfaces, which is important in CH 4 reforming reactions, was discussed by using density functional theory. It was found that the CH x species were changed to CHxδ- anions after chemisorption. The site preference of CH x (x=0–3) species on Ni(111), Ni(100) and Ni(110) was located on the basis of the computed chemisorption energies. Ni(100) is...
Density functional theory was employed to investigate the formation and properties of the oxygen vacancies on the rutile TiO 2 (110) surface. It is found that the formation of the positively charged bridging-oxygen vacancy (BOV + , 4.2eV) is the most favored one, followed by the positively charged in-plane-oxygen vacancy (POV + , 4.5eV). In contrast, the formation of the neutral...
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