激发态
光催化
金属
接口(物质)
氧化物
分子
光化学
材料科学
化学物理
化学
原子物理学
催化作用
物理
冶金
有机化学
吉布斯等温线
作者
Lei Wang,Xiaofeng Liu,Lingyun Wan,Yunzhi Gao,Xiaoning Wang,Jie Liu,Shun Tan,Qing Guo,Wen Zhao,Wei Hu,Qunxiang Li,Jinlong Yang
标识
DOI:10.1021/acs.jpclett.3c03075
摘要
Excitonic effects caused by the Coulomb interaction between electrons and holes play a crucial role in photocatalysis at the molecule/metal oxide interface. As an ideal model for investigating the excitonic effect, coadsorption and photodissociation of water and methanol molecules on titanium dioxide involve complex ground-state thermalcatalytic and excited-state photocatalytic reaction processes. Herein, we systemically investigate the excited-state electronic structures of the coadsorption of H2O and CH3OH molecules on a rutile TiO2(110) surface by linear-response time-dependent density functional theory calculations and probe the reaction path for generating HCOOH or CO2, from ground-state and excited-state perspectives. The reaction barriers in excited-state calculations are significantly different from those in ground-state calculations during three processes, with the largest decrease being 0.94 eV for the Ti5c-O-CH2-O-Ti5c formation process.
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