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Effects of Oxygen Vacancy on the Adsorption of Formaldehyde on Rutile TiO2 (110) Surface
Jin Zhao
Author NameAffiliationE-mail
Jin Zhao University of Science & Technology of China zhaojin@ustc.edu.cn 
Abstract:
Oxygen vacancy (OV) has significant influence on physical and chemical properties of TiO2 systems, especially on surface catalytic processes. In this paper, 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 (Ti5C), 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 affect the molecule adsorption on metal oxide surface.
Key words:  TiO2, Formaldehyde, oxygen vacancy, excess electrons
FundProject:
表面桥氧空位对甲醛在二氧化钛表面吸附的影响
赵瑾
摘要:
氧空位对二氧化钛的物理化学性质,特别是表面催化反应有非常重要的影响。本文通过第一性原理计算的方法,研究了桥氧空位对甲醛在金红石二氧化钛(110)表面吸附的影响。我们发现,桥氧空位会对不同吸附构型的相对稳定性产生剧烈影响。对于干净表面上最稳定的双配位吸附构型,桥氧空位会降低其吸附稳定性,相反,对于单配位吸附构型,吸附稳定性会随着桥氧空位的出现而提高,使得两种吸附结构的相对稳定性发生逆转。此时,吸附在氧空位的结构变成了最稳定的构型。我们的结果与实验观测保持了更好的一致性,解释了之前理论预测与实验结果的矛盾, 也为氧化物表面剩余电荷对分子吸附以及后续反应影响的研究带来了一定的启发。
关键词:  二氧化钛,甲醛,氧空位,剩余电荷
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