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The effects of temperature and solvation on uranyl ion adsorption at the water/rutile TiO 2 (110) interface are investigated by Density Functional Theory (DFT) in both static and Born–Oppenheimer molecular dynamics approaches. According to experimental observations, uranyl ion can form two surface complexes in a pH range from 1.5 to 4.5. Based on these observations, the structures of the complexes...
Density Functional Theory (DFT), based on both static and Born–Oppenheimer Molecular Dynamics approaches, has been used to investigate the effect of hydrogen bonds and temperature on the water monolayer adsorption on the rutile TiO 2 (110) face. It was demonstrated that the difference between some previous theoretical results and experimental data is due to too slim slab thickness model and/or...
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