First-Principles Study of Adsorption of Dimethyl Methylphosphonate on the TiO2 Anatase (001) Surface: Formation of a Stable Titanyl (TidO) Site
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Structural and electronic properties of N-doped TiO2 anatase nanoparticles and their effects on the adsorption of Hydrazine (N2H4) molecule: A first-principles study
We have performed a density functional theory investigation on the structural and electronic properties of pristine and Nitrogen-doped TiO2 anatase nanoparticles as the adsorbents for removal and degradation of hydrazine molecules in the environment. We have presented the most stable adsorption configurations and examined the interaction of hydrazine molecule with these doped and undoped nanopa...
متن کاملStructural and electronic properties of N-doped TiO2 anatase nanoparticles and their effects on the adsorption of Hydrazine (N2H4) molecule: A first-principles study
We have performed a density functional theory investigation on the structural and electronic properties of pristine and Nitrogen-doped TiO2 anatase nanoparticles as the adsorbents for removal and degradation of hydrazine molecules in the environment. We have presented the most stable adsorption configurations and examined the interaction of hydrazine molecule with these doped and undoped nanopa...
متن کاملComputational study of the adsorption of dimethyl methylphosphonate (DMMP) on the (010) surface of anatase TiO2 with and without faceting
The adsorption of dimethyl methylphosphonate (DMMP) on the (0 1 0) surface of anatase TiO2, which is isostructural with the (1 0 0), has been studied using density functional theory and two-dimensionallyperiodic slab models. The experimentally-observed faceting of this surface has, for the first time, been included in the modeling. The relaxations of bare surfaces both with and without faceting...
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Objective(s): First-principles calculations have been carried out to investigate the interaction of aspirin molecule with nitrogen-doped TiO2 anatase nanoparticles using the density functional theory method in order to fully exploit the biosensing capabilities of TiO2 particles. Methods: For this purpose, we have mainly studied the a...
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This study investigates the adsorption and reactions of boron trichloride and its fragments (BClx) on the TiO2 anatase (101) and rutile (110) surfaces by first-principles calculations. The results show that the possible absorbates on the TiO2 anatase and rutile surfaces are very similar. The single- and double-site adsorption configurations are found for both anatase and rutile surfaces. The pa...
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