First‑Principles Study of Methanol Adsorption and Dissociation Reactivity on the Anatase TiO2( 101) Surface: The Effect of Co doping and Oxygen Vacancy
First‑Principles Study of Methanol Adsorption and Dissociation Reactivity on the Anatase TiO2( 101) Surface: The Effect of Co doping and Oxygen Vacancy
复制标题
第一—锐钛矿型TiO2(101)表面甲醇吸附和解离反应性的原理研究：Co掺杂和氧空位的影响
DOI：
10.1007/s10562-022-03957-w
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发表时间：
2022
影响因子：
2.8
通讯作者：
Yang Wu
中科院分区：
文献类型：
--
作者：
Hui Li;wenqing Sun;Zhonglin Bi;Xing Yuan;Jing Zhang;Yang Wu
Methanol is a simple prototype for many organic compounds, and its dissociation plays an essential role in C1 chemistry reactions. Anatase TiO2(101) surface with Co doping and oxygen vacancy (VO) for the adsorption and reactivity of methanol has been studied based on density functional theory. Compared the perfect anatase TiO2(101) surface, the doping of Co5catom is conducive to the adsorption of dissociative methanol and reduces the dissociation energy barrier to 0.13 and 0.25 eV, respectively. Moreover, the adsorption and reactivity of methanol are also affected by the oxygen vacancy, which the presence of oxygen vacancy decreases the dissociation energy barrier of methanol for the Co6cdoped anatase TiO2(101) systems. The dissociation barrier is dependent on the orientation of methanol molecules. Our research is conducive to broadening the comprehension of the activity of organic molecules on anatase TiO2nanoparticles.Graphical AbstractThe adsorption and reactivity of methanol on the anatase TiO2(101) surface is the affected by Co doping,oxygen vacancy and the orientation of molecules.
