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

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• 作者：Cheng-Kuo Lin ; Chung-Ching Chuang ; Putikam Raghunath ; V. Srinivasadesikan ; T.T. Wang ; M.C. Lin ; ^{chemmcl@emory.edu}
• 关键词：Ni catalysis ; TiO2 nanoparticles ; Hydrogenation ; Water splitting ; Quantum chemical calculations
• 刊名：Chemical Physics Letters
• 出版年：2017
• 出版时间：January 2017
• 年：2017
• 卷：667
• 期：Complete
• 页码：278-283
• 全文大小：1429 K
• 卷排序：667

文摘

Ni-loading on TiO2 nanoparticles works effectively for water splitting after hydrogenation. The mechanism of H2 dissociation on Ni-loaded TiO2 anatase is explored by using DFT method. Hydrogenated Ni-loaded TiO2 has a strong UV-visible absorption extending beyond 750 nm. Hydrogenated 1 wt% Ni-loaded TiO2 NPs produce 67 times of H2 over those of pure or hydrogenated TiO2.