A combined molecular dynamics ab initio study of H-2 adsorption on ideal, relaxed, and temperature-reconstructed MgO(111) surfaces

• 2D periodic ab initio calculations have been performed for H-2 interacting with a temperature-reconstructed MgO(lll) surface, created from a molecular dynamics (MD) simulation at 300 K. The temperature effects involve both a long-time reconstruction of t

Nyckelord

ELECTRONIC-STRUCTURE; MAGNESIUM-OXIDE; MGO; CHEMISORPTION; HYDROGEN

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