NiO(111)表面重构对乙烷C-H键活化影响的DFT+U研究

Effect of reconstruction of NiO(111) surface on the activation of C—H bond in ethane: a DFT + U study

采用密度泛函理论(DFT)和Hubbard U值校正方法研究NiO(111)表面重构及其对乙烷C—H键断裂的影响。通过电子局域函数(Electron Localization Function,ELF)、态密度(Density of states,DOS)、过渡态结构和Bader charge等对表面重构和乙烷C—H键活化进行分析。结果表明,重构表面相比于理想表面更加稳定,同时重构表面上C—H键的活化更加困难。

Effects of surface reconstruction of NiO( 111) facet on cleavage of C—H bond in ethane were investigated by density functional theory( DFT) and Hubbard U value correction methods. Surface reconstruction and ethane C—H bond activation were analyzed by electron localization function( ELF),density of states( DOS),transition state structure,and Bader charge. The results showed that the reconstructed surface was more stable than the ideal surface and the activation of C—H bond on the reconstructed surface was more difficult.