Yang Yong
Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences Hefei 230031 China
University of Science and Technology of China Hefei 230026 China.
RSC Adv. 2018 Apr 20;8(27):15078-15086. doi: 10.1039/c8ra00952j. eCollection 2018 Apr 18.
The structural, dynamical and electronic properties of water molecules on the β-PtO(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-PtO 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.
利用第一性原理计算研究了水分子在β-PtO(001)表面的结构、动力学和电子性质。对于水单体和水单层，发现其吸附能比水在Pt表面的吸附能大3至5倍，且解离吸附构型在能量上更稳定。吸附能与水分子和基底之间的电荷转移以及水吸附后β-PtO的Pt和O原子之间的电荷重新平衡呈正相关。更有趣的是，由于与基底形成了非常强的氢键，在吸附的水单体的OH伸缩振动模式中观察到了异常大的红移。强的水-基底相互作用对化学吸附水分子的分子轨道有显著影响。
