A DFT+U Investigation on Methylamine Decomposition Catalyzed by Pt 4 Cluster Supported on Oxygen Defective Rutile (110) TiO 2
Sign Up to like & getrecommendations! Published in 2017 at "Chemical Research in Chinese Universities"
DOI: 10.1007/s40242-017-6489-z
Abstract: The adsorption and decomposition mechanisms of methylamine catalyzed by Pt4 cluster supported on rutile(110) titania[namely, Pt4/TiO2-R(110)] were investigated via density functional theory slab calculations with Hubbard corrections(DFT+U). The adsorption energies under the most stable configuration… read more here.
Keywords: rutile 110; methylamine decomposition; decomposition; cluster supported ... See more keywords
Anisotropic Adsorption of 2-Phenylethyl Alcohol on a Rutile (110) Surface
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DOI: 10.1021/acs.jpcc.9b09209
Abstract: The interaction of aromatic alcohols with titanium dioxide (TiO2) is involved in many applications, including the synthesis of TiO2 nanocomposites and selective photocatalysis. We investigate here ... read more here.
Keywords: alcohol rutile; 110 surface; anisotropic adsorption; phenylethyl alcohol ... 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