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| Title: | COMPUTATIONAL STUDY OF METAL ADSORPTION ON TiO2 (110) SURFACE | |
| DOI No: | 10.1142/9789812701879_0015 | |
| Source: | CLUSTERS AND NANO-ASSEMBLIES (pp 135-142) | |
| Author(s): | RAJ GANESH S. PALA
Department of Material Science and Engineering, University of Utah, Salt Lake City, UT 84112, USA Department of Chemistry, University of Utah, Salt Lake City, UT 84112, USA THANH N. TRUONG Department of Chemistry, University of Utah, Salt Lake City, UT 84112, USA FENG LIU Department of Material Science and Engineering, University of Utah, Salt Lake City, UT 84112, USA |
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| Abstract: | Adsorption of K, Ni, Pd, Pt, Ir and Au on the TiO2 (110) surface at 0.5ML coverage is studied by pseudopotential, plane-wave method in the density functional formalism within the generalized gradient approximation (GGA). Four high-symmetry binding sites have been compared for each metal adatom to determine the most stable binding site on the TiO2 surface. For all the metal atoms considered except Au, the bridging oxygen position is favored, and Au has slightly greater affinity for surface Ti atoms. With increase of coverage to 1ML, the most stable binding site differs from that obtained at 0.5ML coverage. The effect of using local density approximation (LDA) was considered at 1ML coverage and the trends obtained with GGA and LDA differs qualitatively in some cases. The use of spin-polarization for 1ML adsorption does not qualitatively change the trends in metal adsorption. | |
| Full Text: | View full text in PDF format (300KB) | |
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