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Ultrafast Dynamics of Photongenerated Holes at a CH3OH/TiO2 Rutile Interface

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    Ultrafast Dynamics of Photongenerated Holes at a CH3OH/TiO2 Rutile Interface
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    † ‡ †ICQD/Hefei National Laboratory for Physical Sciences at Microscale, and Key Laboratory of Strongly-Coupled Quantum Matter Physics Chinese, Academy of Sciences and, Department of Physics, and ‡Synergetic Innovation Center of Quantum Information & Quantum Physics, University of Science and Technology of China, Hefei, Anhui 230026, China
    § Department of Mechanical Engineering and Materials Science, University of Pittsburgh, Pittsburgh, Pennsylvania 15261, United States
    ⊥ Key Laboratory of Biobased Materials, Qingdao Institute of Bioenergy and Bioprocess Technology, Chinese Academy of Sciences, Qingdao, Shandong 266101, China
    ∥ University of Chinese Academy of Sciences, Beijing 100049, China
    Departments of Chemistry and Physics and Astronomy, University of Southern California, Los Angeles, California 90089, United States
    # Department of Physics and Astronomy, University of Pittsburgh, Pittsburgh Pennsylvania 15260, United States
    *[email protected]
    *[email protected]
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    Cite this: J. Am. Chem. Soc. 2016, 138, 41, 13740–13749
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    https://doi.org/10.1021/jacs.6b08725
    Published September 22, 2016
    Copyright © 2016 American Chemical Society
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    Photogenerated charge carrier dynamics near molecule/TiO2 interfaces are important for the photocatalytic and photovoltaic processes. To understand this fundamental aspect, we performed a time-domain ab initio nonadiabatic molecular dynamics study of the photogenerated hole dynamics at the CH3OH/rutile TiO2(110) interface. We studied the forward and reverse hole transfer between TiO2 and CH3OH as well as the hole energy relaxation to the valence band maximum. First, we show that the hole-trapping ability of CH3OH depends strongly on the adsorption structure. Only when the CH3OH is deprotonated to form chemisorbed CH3O will ∼15% of the hole be trapped by the molecule. Second, we find that strong fluctuations of the HOMO energies of the adsorbed molecules induced by electron–phonon coupling provide additional channels, which accelerate the hole energy relaxation. Third, we demonstrate that the charge transfer and energy relaxation processes depend significantly on temperature. When the temperature decreases from 100 to 30 K, the forward hole transfer and energy relaxation processes are strongly suppressed because of the reduction of phonon occupation. These results indicate that the molecule/TiO2 energy level alignment, thermal excitation of a phonon, and electron–phonon coupling are the key factors that determine the photogenerated hole dynamics. Our studies provide valuable insights into the photogenerated charge and energy transfer dynamics at molecule/semiconductor interfaces.

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    71. Rui-Fang Xie, Jing-Bin Zhang, Yang Wu, Laicai Li, Xiang-Yang Liu, Ganglong Cui. Non-negligible roles of charge transfer excitons in ultrafast excitation energy transfer dynamics of a double-walled carbon nanotube. The Journal of Chemical Physics 2023, 158 (5) https://doi.org/10.1063/5.0134353
    72. Jiachen Xu, Qinran Li, Dejian Sui, Wei Jiang, Fengqi Liu, Xiuquan Gu, Yulong Zhao, Pengzhan Ying, Liang Mao, Xiaoyan Cai, Junying Zhang. In Situ Photodeposition of Cobalt Phosphate (CoHxPOy) on CdIn2S4 Photocatalyst for Accelerated Hole Extraction and Improved Hydrogen Evolution. Nanomaterials 2023, 13 (3) , 420. https://doi.org/10.3390/nano13030420
    73. Xin-Ping Wu, Ming-Yu Yang, Zi-Jian Zhou, Zhao-Xue Luan, Lin Zhao, Yi-Chun Chu. Photocatalysis. 2023, 387-415. https://doi.org/10.1016/B978-0-323-91738-4.00009-9
    74. Wenqing Zhang, Cenfeng Fu, Jingxiang Low, Delong Duan, Jun Ma, Wenbin Jiang, Yihong Chen, Hengjie Liu, Zeming Qi, Ran Long, Yingfang Yao, Xiaobao Li, Hui Zhang, Zhi Liu, Jinlong Yang, Zhigang Zou, Yujie Xiong. High-performance photocatalytic nonoxidative conversion of methane to ethane and hydrogen by heteroatoms-engineered TiO2. Nature Communications 2022, 13 (1) https://doi.org/10.1038/s41467-022-30532-z
    75. Min Wei, Fan Jin, Chenggong Liang, Lijuan Zhang, Shizhu Qiao, Yuchen Ma. Effects of coverage, water, and defects on Catechol/TiO2 interface. Chinese Journal of Chemical Physics 2022, 35 (6) , 935-944. https://doi.org/10.1063/1674-0068/cjcp2202030
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    77. Xianke Yue, Hong-Yao Liu, Yujun Zheng, Huan Yang. Photogenerated carrier dynamics at the B 4 C 3 /g-C 3 N 4 interface. Physical Chemistry Chemical Physics 2022, 24 (40) , 24860-24865. https://doi.org/10.1039/D2CP02175G
    78. Hanlin Hou, Yunlei Wang, Yufei Wang, Rengan Luo, Da Zhu, Jun Zhou, Xiaojun Wu, Huangxian Ju, Jianping Lei. Intrareticular electron coupling pathway driven electrochemiluminescence in hydrogen-bonded organic frameworks. Journal of Materials Chemistry C 2022, 10 (39) , 14488-14495. https://doi.org/10.1039/D2TC02618J
    79. Dapeng Zhang, Baofeng Li, Xinlong Mao, Zitong Fan, Zhe Yang, Min Wei, Ailing Zhang, Jin Feng, Siwei Bi. The mechanism of alkali promoting water splitting on g-C 3 N 4. New Journal of Chemistry 2022, 46 (37) , 17713-17719. https://doi.org/10.1039/D2NJ03322D
    80. Weibin Chu, Shijing Tan, Qijing Zheng, Wei Fang, Yexin Feng, Oleg V. Prezhdo, Bing Wang, Xin-Zheng Li, Jin Zhao. Ultrafast charge transfer coupled to quantum proton motion at molecule/metal oxide interface. Science Advances 2022, 8 (24) https://doi.org/10.1126/sciadv.abo2675
    81. Xiangyue Liu, Huadong Zeng, Guangzhao Wang, Xinlu Cheng, Shengyuan A. Yang, Hong Zhang. Out-of-plane dipole-modulated photogenerated carrier separation and recombination at Janus-MoSSe/MoS 2 van der Waals heterostructure interfaces: an ab initio time-domain study. Physical Chemistry Chemical Physics 2022, 24 (19) , 11743-11757. https://doi.org/10.1039/D2CP00789D
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    97. Jie Liu, Wei Hu, Jinlong Yang. Two-level iterative solver for linear response time-dependent density functional theory with plane wave basis set. The Journal of Chemical Physics 2021, 154 (6) https://doi.org/10.1063/5.0032464
    98. Weibin Chu, Qijing Zheng, Wei Fan, Yexin Feng, Oleg Prezhdo, Xinzheng Li, Jin Zhao. Ultrafast Charge Transfer Coupled to Quantum Proton Motion at Molecule/Metal Oxide Interface. SSRN Electronic Journal 2021, 12 https://doi.org/10.2139/ssrn.3917160
    99. Zhen-Fa Zheng, Xiang Jiang, Wei-Bin Chu, Li-Li Zhang, Hong-Li Guo, Chuan-Yu Zhao, Ya-Nan Wang, Ao-Lei Wang, Qi-Jing Zheng, Jin Zhao, , . Investigation of <i>ab initio</i> nonadiabatic molecular dynamics of excited carriers in condensed matter systems. Acta Physica Sinica 2021, 70 (17) , 177101. https://doi.org/10.7498/aps.70.20210626
    100. Fan Jin, Xiao Zhang, Min Wei, Tingwei Chen, Huizhong Ma, Yuchen Ma. Critical role of the defect state in the photo-oxidation of methanol on TiO 2 (110). Journal of Materials Chemistry A 2020, 8 (38) , 20082-20090. https://doi.org/10.1039/D0TA05637E
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    Cite this: J. Am. Chem. Soc. 2016, 138, 41, 13740–13749
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