水助催化氢分子在金纳米粒子上解离的理论研究
收稿日期: 2017-09-18
修回日期: 2017-11-02
网络出版日期: 2017-11-06
基金资助
国家自然科学基金项目（No. 21373172, No. 21533006, No. 21621091）、国家科技部(No. 2015CB932303)和固体物理化学国家重点实验室资助
DFT Study of Water Assisted Hydrogen Dissociation on Gold Nanoparticles
Received date: 2017-09-18
Revised date: 2017-11-02
Online published: 2017-11-06
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.
陈家丽 , 张霞光 , 吴德印 , 田中群 . 水助催化氢分子在金纳米粒子上解离的理论研究[J]. 电化学, 2018 , 24(3) : 199 -206 . DOI: 10.13208/j.electrochem.170918
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