Title: Quantum-chemical prediction of the effects of Ni-loading on the hydrogenation and water-splitting efficiency of TiO2 nanoparticles with an experimental test
Authors: Lin, Cheng-Kuo
Chuang, Chung-Ching
Raghunath, Putikam
Srinivasadesikan, V.
Wang, T. T.
Lin, M. C.
Department of Applied Chemistry
Keywords: Ni catalysis;TiO2 nanoparticles;Hydrogenation;Water splitting;Quantum chemical calculations
Issue Date: Jan-2017
Abstract: The effects of Ni-loading on TiO2 nanoparticles can pronouncedly reduce the barriers for dissociation of H-2 from 48 kcal/mol on the pure TiO2 to as low as 1-3 kcal/mol on the loaded samples facilitating the hydrogenation of NPs. Preliminary data of our test indicate that the hydrogenation of Ni-loaded TiO2 NPs results in a significant UV-visible absorption extending well beyond 750 nm with an increase in water splitting efficiency by as much as 67 times over those of pure and hydrogenated TiO2 NPs without Ni-loading under our mild hydrogenation condition using 800 Torr of H-2 at 300 degrees C for 3 h. (C) 2016 Elsevier B.V. All rights reserved.
URI: http://dx.doi.org/10.1016/j.cplett.2016.10.082
ISSN: 0009-2614
DOI: 10.1016/j.cplett.2016.10.082
Volume: 667
Begin Page: 278
End Page: 283
Appears in Collections:Articles