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第十五届全国化学动力学会议

作者：王锐敏 Hongjun Fan State Key Laboratory of Molecular Reaction Dynamics Dalian Institute of Chemical PhysicsChinese Academy of Sciences

excess electrons play a key role in many of the properties of *** their behavior is important for improving the performance of TiO in energy-related *** we describe a DFT+U study of the locations of the unpaired electron(UPE) on rutile TiO(110)(R-TiO(110)) surface and H O/R-TiO(110) *** contrast to previous studies,we find that the UPE tends to migrate to the surface H O-Ti with the increasing of H O coverage and UPE *** addition,we have shown that the UPE plays an important role in the O-H bond dissociation and other important elementary reactions in photo-catalytic H O dissociation on R-TiO(110).

关键词： DFT excess electrons H2O dissociation TiO2(110) surface

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Tunable oxygen defect density and location for enhancement of energy storage

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Journal of Energy Chemistry 2021年第8期30卷 736-747,I0015页

作者： Jun Chen Jiangao Li Ling Sun Zhong Lin Zhengguang Hu Hongtao Zhang Xiaoling Wu Dongbo Zhang Guoan Cheng Ruiting Zheng Key Laboratory of Radiation Beam Technology and Materials Modification of the Ministry of Education College of Nuclear Science and TechnologyBeijing Normal University100875 BeijingChina Department of Physics Nanchang UniversityNanchang 330031China Department of Materials Loughborough UniversityLE113TU LeicestershireUK Beijing Computational Science Research Center 100193 BeijingChina

Defect engineering is in the limelight for the fabrication of electrochemical energy storage ***,determining the influence of the defect density and location on the electrochemical behavior remains ***,self-organized TiO_(2)nanotube arrays(TNTAs)are synthesized by anodization,and their oxygen defect location and density are tuned by a controllable post-annealing *** annealed at 600℃ in N2 exhibit the highest capacity(289.2 m Ah g^(-1)at 0.8 C)for lithium-ion storage,while those annealed at 900℃ in N2 show a specific capacitance of 35.6 m F cm^(-2)and stability above96%after 10,000 cycles for *** situ electron paramagnetic resonance spectra show that the surface-exposed oxygen defects increase,but the bulk embedded oxygen defects decrease with increasing annealing *** functional theory simulations reveal that a higher density of bulk oxygen defects corresponds to higher localized electrons states,which upshift the Fermi level and facilitate the lithium intercalation kinetic ***,differential charge density calculation indicates that the increase of surface oxygen defects in the anatase(101)plane leads to higher density excess electrons,which act as negative charge centers to enhance the surface potential for ion *** oxygen-deficient location and density tunable strategy introduce new opportunities for high-energy and high-power-density energy storage systems.

关键词： Oxygen defects excess electrons Supercapacitors Lithium-ion batteries DFT calculations

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Effects of Oxygen Vacancy on the Adsorption of Formaldehyde on Rutile TiO2（110） Surface

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Chinese Journal of Chemical Physics 2017年第3期30卷 312-318,I0002页

作者：刘力铭赵瑾中国科学技术大学物理系合肥微尺度物质国家实验室合肥230026

Oxygen vacancy （Ov） has significant influence on physical and chemical properties of TiO2 systems, especially on surface catalytic processes. In this work, we investigate the effects of Ov on the adsorption of formaldehyde （HCHO） on TiO2（110） surfaces through first- principles calculations. With the existence of Ov, we find the spatial distribution of surface excess charge can change the relative stability of various adsorption configurations. In this case, the bidentate adsorption at five-coordinated Ti （Tisc） can be less stable than the monodentate adsorption. And HCHO adsorbed in Ov becomes the most stable structure. These results are in good agreement with experimental observations, which reconcile the long-standing deviation between the theoretical prediction and experimental results. This work brings insights into how the excess charge affects the molecule adsorption on metal oxide surface.

关键词： TiO2 Formaldehyde Oxygen vacancy excess electrons

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