TiO2 is a promising photocatalyst. However, the low photocatalytic efficiency calls for the modification of TiO2. Metal-......

采用基于密度泛函理论超软赝势平面波方法的第一性原理计算了纯锐钛相TiO2和非金属（B,C,N,F,P,S,Cl）掺杂体系的晶体结构、电子结构和......