Polaron-assisted nonadiabatic dynamics in protonated TiO_(2) with surface water molecule  

作　　者：Zhongfei Xu Chuanjia Tong Rutong Si Gilberto Teobaldi Limin Liu 

机构地区：[1]The Key Laboratory of Resources and Environmental System Optimization,Ministry of Education,College of Environmental Science and Engineering,North China Electric Power University,Beijing 102206,China [2]School of Physics and Electronics,Central South University,Changsha 410083,China [3]Beijing Computational Science Research Center,Beijing 100193,China [4]The Abdus Salam International Centre for Theoretical Physics,Trieste 34151,Italy [5]Scientific Computing Department,Science and Technology Facilities Council UK Research and Innovation(STFC-UKRI),Rutherford Appleton Laboratory,Harwell Campus,Didcot OX110QX,United Kingdom [6]School of Chemistry,University of Southampton,Highfield,Southampton SO171BJ,United Kingdom [7]School of Physics,Beihang University,Beijing 100191,China

出　　处：《ChemPhysMater》2023年第4期331-336,共6页化学物理材料（英文）

基　　金：This study was financially supported by the National Science Fund for Distinguished Young Scholars(No.52225308);the National Natural Science Foundation of China(Nos.11974037,12204168,and 12104515);L.M.L.and G.T.acknowledge support from the Royal Soci-ety Newton Advanced Fellowship scheme(grant No.NAF\R1\180242)。

摘　　要：We investigated the polaron-assisted nonadiabatic dynamics in protonated TiO_(2),as well as the polaron-H_(2)O coupling and its effects on the relaxation of photogenerated electrons.We observed that different polaron hopping regimes result in varied nonadiabatic couplings and relaxations of excited electrons from the conduction band minimum to the gap states of protonated TiO_(2),with a weak dependence on the actual trapping site of the polaron.Surface-adsorbed H_(2)O molecules can attract polarons toward the adsorbed Ti sites,with the coupling between H_(2)O and the polaron being inversely proportional to their distance.Our findings suggest that the lifetime of the photogenerated charge carriers can be extended by reducing the polaron-H_(2)O distances,with expected benefits to the efficiency of the reduced TiO 2 samples for photocatalytic applications.

关 键 词：PROTONATED Polaron-H_(2)O coupling Nonadiabatic molecule dynamics Lifetime ANATASE 

分 类 号：O64[理学—物理化学]