DFT-D study of adsorption of diaminoethane and propylamine molecules on anatase (101) TiO 2 surface
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DOI: 10.1016/j.apsusc.2017.07.161
Abstract: The adsorption on anatase (101) TiO 2 surface of two model amines, diaminoethane (DAE) and propylamine (PPA), was investigated using Density Functional Theory-Dispersion included (DFT-D) calculations. The investigated coverage is ranging from 0.25 monolayer to… read more here.
Keywords: adsorption; 101 tio; tio surface; surface ... See more keywords
First-principles study of the water adsorption on Anatase(101) as a function of the coverage
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DOI: 10.1021/acs.jpcc.8b05081
Abstract: An understanding of the interaction of water with the anatase(101) surface is crucial for developing strategies to improve the efficiency of the photocatalytic reaction involved in solar water splitting. Despite a number of previous investigations,… read more here.
Keywords: water; adsorption anatase; anatase 101; first principles ... See more keywords
Surface Modification of Perfect and Hydroxylated TiO2 Rutile (110) and Anatase (101) with Chromium Oxide Nanoclusters
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DOI: 10.1021/acsomega.7b01118
Abstract: We use first-principles density functional theory calculations to analyze the effect of chromia nanocluster modification on TiO2 rutile (110) and anatase (101) surfaces, in which both dry/perfect and wet/hydroxylated TiO2 surfaces are considered. We show… read more here.
Keywords: 110 anatase; hydroxylated tio2; tio2 rutile; rutile 110 ... See more keywords