基金supported by the National Natural Science Foundation of China(U1205112,51002053)Key Project of the Ministry of Education of China(212206)+2 种基金Program for Prominent Young Talents in Fujian Province University,ChinaProgram for New Century Excellent Talents in Fujian Province University,ChinaPromotion Program for Yong and Middle-aged Teacher in Science and Technology Research of Huaqiao University,China(ZQN-YX102)~~
基金supported by the National Natural Science Foundation of China(Nos.21173096 and21203071)the China Postdoctoral Science Foundation(No.2013M541288)the China Postdoctoral Science Special Foundation(No.2015T80297)~~
文摘基于密度泛函理论计算分析了2种Eosin Y-Ti O2(101)吸附构型下的几何结构、电子结构及电荷转移性质.结果表明,Eosin Y以H构型吸附在Ti O2(101)表面时的体系总能量比B构型的高59.7 k J/mol;Eosin Y以B构型吸附在Ti O2(101)表面时比以H构型吸附时的吸附能更高.因此,B吸附构型更易形成.此外,还对电子注入动力学进行了模拟并对界面间的电荷转移进行了Bader定量分析.结果显示,与吸附H构型相比,B构型下的电子注入过程更迅速也更完全.
