NiO(111)表面重构对乙烷C—H键活化影响的DFT+U研究

喻婷婷¹, 宋卫余¹, 赵震^1,^2,^*, 刘坚¹

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

Yu Tingting¹, Song Weiyu¹, Zhao Zhen^1,^2,^*, Liu Jian¹

NiO(111)重构表面不同吸附构型的过渡态反应过程曲线和过渡态结构图