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dc.contributor.authorChuang, Chung-Chingen_US
dc.contributor.authorLin, Cheng-Kuoen_US
dc.contributor.authorWang, T. T.en_US
dc.contributor.authorSrinivasadesikan, V.en_US
dc.contributor.authorRaghunath, P.en_US
dc.contributor.authorLin, M. C.en_US
dc.date.accessioned2019-04-03T06:36:28Z-
dc.date.available2019-04-03T06:36:28Z-
dc.date.issued2015-01-01en_US
dc.identifier.issn2046-2069en_US
dc.identifier.urihttp://dx.doi.org/10.1039/c5ra16119cen_US
dc.identifier.urihttp://hdl.handle.net/11536/128337-
dc.description.abstractWe have studied theoretically and experimentally the effect of Ni-doping in TiO2 nanoparticles (NPs) on hydrogenation. The doped NPs can be hydrogenated readily in a much shorter time at T < 623 K under near atmospheric H-2 pressure. The hydrogenated black NP films exhibit a broad UV-Vis absorption extending well beyond 800 nm. The experimental data can be corroborated by quantum calculations. The barriers for dissociative adsorption of H-2 at the Ni and O-2c sites on the 2Ni-doped TiO2 surface are significantly reduced from 48 kcal mol(-1) on the undoped surface to 17 and 12 kcal mol(-1), respectively. The computed densities of states of the doped TiO2 also show new absorption peaks in the band-gaps of the hydrogenated systems which exhibit a high efficiency of solar water-splitting over those of nonhydrogenated samples based on our preliminary study. The theoretical result also indicates that Ni-doping significantly affects the enthalpies of hydrogenation for formation of 2HO(b) and H2O(b) in the bulk from 7 and 19 kcal mol(-1) in the undoped TiO2 to -76 and -69 kcal mol(-1) in the 2Ni-TiO2 system, respectively, with a > 80 kcal mol(-1) increase in exothermicities.en_US
dc.language.isoen_USen_US
dc.titleComputational and experimental studies on the effect of hydrogenation of Ni-doped TiO2 anatase nanoparticles for the application of water splittingen_US
dc.typeArticleen_US
dc.identifier.doi10.1039/c5ra16119cen_US
dc.identifier.journalRSC ADVANCESen_US
dc.citation.volume5en_US
dc.citation.issue99en_US
dc.citation.spage81371en_US
dc.citation.epage81377en_US
dc.contributor.department應用化學系zh_TW
dc.contributor.departmentDepartment of Applied Chemistryen_US
dc.identifier.wosnumberWOS:000362436800058en_US
dc.citation.woscount7en_US
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