Quantum-chemical prediction of the effects of Ni-loading on the hydrogenation and water-splitting efficiency of TiO2 nanoparticles with an experimental test

Cheng Kuo Lin, Chung Ching Chuang, Putikam Raghunath, V. Srinivasadesikan, T. T. Wang, Ming-Chang Lin*

*Corresponding author for this work

Research output: Contribution to journalArticle

4 Scopus citations

Abstract

The effects of Ni-loading on TiO2nanoparticles can pronouncedly reduce the barriers for dissociation of H2from 48 kcal/mol on the pure TiO2to 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 H2at 300 °C for 3 h.

Original languageEnglish
Pages (from-to)278-283
Number of pages6
JournalChemical Physics Letters
Volume667
DOIs
StatePublished - 1 Jan 2017

Keywords

  • Hydrogenation
  • Ni catalysis
  • Quantum chemical calculations
  • TiOnanoparticles
  • Water splitting

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