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-  2018 

DFT Study of Water Assisted Hydrogen Dissociation on Gold Nanoparticles

DOI: 10.13208/j.electrochem.170918

Keywords: 金纳米粒子,氢解离机理,水助催化,Raman光谱,
gold nanoparticles
,hydrogen dissociation,water assisted reaction,density functional theory,Raman spectroscopy.

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摘要 金纳米粒子(GNPs)对氢分子(H2)的解离具有良好的催化活性. 本文研究了水分子对 GNPs 催化 H2 解离的影响. 对于H2在中性和带正电的金簇(Aunδ,n=3~5;δ = 0,1)上的反应,考虑当水簇((H2O)m,m = 1, 2, 3, 7)参与反应时 GNPs 催化H2的解离过程的热力学和动力学. 研究结果表明,水对 H2 在GNPs上的解离有助催化的作用,且水簇大小不同,水助催化 H2 在金簇上解离的机理也有所不同,其由氢氢键的均裂解离转化为氧化解离. 对两种机理所得的产物,作者计算了它们的 Raman 和 IR 光谱


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