Influences of Ca Doping and Oxygen Vacancy upon Adsorption of CO on the LaFeO3 (010) Surface: A First-Principles Study
Influences of Ca Doping and Oxygen Vacancy upon Adsorption of CO on the LaFeO3 (010) Surface: A First-Principles Study
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DOI：
10.1021/jp107038z
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发表时间：
2011-03
影响因子：
3.7
通讯作者：
Lihui Sun;Jifan Hu;H. Qin;Minglei Zhao;Kaifeng Fan
中科院分区：
文献类型：
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作者：
Lihui Sun;Jifan Hu;H. Qin;Minglei Zhao;Kaifeng Fan
基于密度泛函理论（DFT）的第一性原理计算研究了CO在化学计量比、Ca掺杂和缺陷（氧空位）LaFeO 3（010）表面的吸附.计算表明，对于化学计量的LaFeO 3（010）表面，优先吸附结构是Fe−CO构型。Fe−CO构型的吸附能对于Ca掺杂的表面比对于化学计量的表面更大。对于缺陷型（氧空位）LaFeO 3（010）表面，其优先吸附位为氧空位，优先吸附结构为缺陷型CO构型。当CO以Fe-CO构型吸附在化学计量和Ca掺杂的LaFeO 3（010）表面时，CO在吸附过程中充当施主并将电荷损失到LaFeO 3（010）表面。相反，当CO吸附在具有缺陷-CO构型的缺陷（氧空位）LaFeO 3（010）表面上时，它变成受体并从LaFeO 3（01.
First-principles calculations based on density functional theory (DFT) have been used to study the adsorption of CO on the stoichiometric, Ca-doped, and defective (oxygen vacancy) LaFeO3 (010) surface. Calculations indicate that for the stoichiometric LaFeO3 (010) surface, the preferential adsorption structure is the Fe−CO configuration. The adsorption energy of the Fe−CO configuration is larger for the Ca-doped surface than for the stoichiometric one. For the defective (oxygen vacancy) LaFeO3 (010) surface, the preferential adsorption site is the oxygen vacancy, and the preferential adsorption structure is the defect-CO configuration. When adsorbed on the stoichiometric and Ca-doped LaFeO3 (010) surface with the Fe−CO configuration, CO acts as the donor in the adsorption process and loses charges to the LaFeO3 (010) surface. In contrast, when CO is adsorbed on the defective (oxygen vacancy) LaFeO3 (010) surface with the defect-CO configuration, it becomes an acceptor and takes charges from the LaFeO3 (01...