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Keyword: Dissociation

Original Article
Surface modification of γ-alumina by NaNO2, NaNO3, HNO2, HNO3 and H2SO4: A DFT-D approach

In this study, the dissociative adsorption of NaNO2, NaNO3, HNO2, HNO3 and H2SO4 over (1 1 0) surface of γ-alumina non-spinel model were investigated through the dispersion corrected density functional theory (DFT-D) at PBE-D/DNP level of calculation. It was found that all of the species are dissociated to their ionic forms after adsorption and relaxation […]