Structural and dynamical properties of water adsorption on PtO(2)(001).
Structural and dynamical properties of water adsorption on PtO(2)(001).
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PtO2(001)吸附水的结构和动力学性质
DOI：
10.1039/c8ra00952j
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发表时间：
2018-04-18
期刊：
影响因子：
3.9
通讯作者：
Yang, Yong
中科院分区：
文献类型：
--
作者：
Yang, Yong
用第一性原理方法研究了水分子在β-PtO 2（001）表面的结构、动力学和电子性质.对于水单体和单分子层，吸附能被发现是三至五倍大于水吸附在Pt表面上，和解离吸附配置是能量上更稳定。吸附能与水分子与底物之间的电荷转移以及吸附水时β-PtO 2中Pt和O原子之间的电荷再平衡呈正相关。更有趣的是，一个非常大的红移观察到的OH拉伸模式的吸附水单体，由于非常强的氢键与基板。强的水-基质相互作用对化学吸附的水分子的分子轨道有显著的影响。用第一性原理方法研究了水分子在β-PtO 2（001）表面的结构、动力学和电子性质.
The structural, dynamical and electronic properties of water molecules on the β-PtO2(001) surface has been studied using first-principles calculations. For both water monomer and monolayer, the adsorption energies are found to be three to five times larger than that of water adsorption on the Pt surface, and the dissociative adsorption configurations are energetically more stable. The adsorption energies are positively correlated with the charge transfer between the water molecule and the substrate, and the charge-rebalance between the Pt and O atoms of β-PtO2 upon water adsorption. More interestingly, an exceptionally large redshift is observed in the OH stretching mode of the adsorbed water monomer, due to the very strong hydrogen bonding with the substrate. The strong water–substrate interactions have significant effects on the molecular orbitals of the chemisorbed water molecules. The structural, dynamical and electronic properties of water molecules on the β-PtO2(001) surface has been studied using first-principles calculations.
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影响因子：
3.7
作者：
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通讯作者：
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