Atomic Pt and molecular H{sub 2}O adsorptions on SrTiO{sub 3} with and without Nb-doping: Electron trapping center and mediating roles of Pt in charge transfer from semiconductor to water
- School of Physics, State Key Laboratory of Crystal Materials, Shandong University, Shanda South Road 27, Jinan 250100 (China)
H{sub 2}O adsorption on SrO-terminated SrTiO{sub 3} (0 0 1) surface has been investigated with the first-principles calculation based on DFT. An energy barrier of 0.221 eV for H{sub 2}O dissociation is obtained, which illustrates a spontaneous dissociation. H and O atoms on the SrO-termination of (0 0 1) surface recombine readily. It demonstrates that Pt induces surface dipole moment and changes the surface work function. Adsorption of atomic Pt on SrO-termination of Nb-doped SrTiO{sub 3} (0 0 1) surface indicates charge transfer from the surface to Pt, i.e., Pt is negatively charged. Fukui functions illustrate the role Pt played in mediating charge transfer from (0 0 1) surface to targets adsorbed on Pt. H{sub 2}O adsorption on the Pt atom supported on Nb-doped SrTiO{sub 3} confirms the charge transfer from semiconductor containing electrons to target species, which is mediated by metal. Charge transfer from negatively charged Pt to H{sub 2}O weakens (activates) the H-O bonds in molecule H{sub 2}O. - Graphical abstract: Pt mediates the charge transfer from SrTiO{sub 3} to H{sub 2}O and can improve the efficiency of photocatalytic water splitting. Highlights: Black-Right-Pointing-Pointer Pt atom is adsorbed over an O atom on the SrTiO{sub 3} (0 0 1) surface. Black-Right-Pointing-Pointer H{sub 2}O is dissociatively adsorbed on the surface; and H and O readily recombine as OH. Black-Right-Pointing-Pointer Pt plays as electron trapping center on SrTiO{sub 3} (0 0 1) surface. Black-Right-Pointing-Pointer Pt mediates the charge transfer from electron-doped SrTiO{sub 3} to H{sub 2}O. Black-Right-Pointing-Pointer Photogenerated carriers can be effectively separated due to deposited Pt.
- OSTI ID:
- 22012040
- Journal Information:
- Journal of Solid State Chemistry, Vol. . 187; Other Information: Copyright (c) 2012 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA); ISSN 0022-4596
- Country of Publication:
- United States
- Language:
- English
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