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)~~
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...