【摘要】 采用基于密度泛函理论(DFT)框架下的第一性原理平面波赝势(PWPP)方法,模拟计算Co(Ⅱ)掺杂锐钛矿TiO2,讨论了Co(Ⅱ)掺杂对锐钛矿的晶体结构、能隙、态密度等的影响。结果表明Co(Ⅱ)掺杂锐钛矿TiO2晶体后,Co(Ⅱ)的3d轨道进入禁带并与氧的2p轨道作用,使禁带宽度(Eg)变小,TiO2的吸收带红移,从而有助于TiO2的光催化活性。更多还原

【Abstract】 Using density function theory (DFT),the geometry,band structure and electronic density of states of Co(Ⅱ) doped anatase titanium dioxide (Co(Ⅱ)/TiO2) have been studied at plane wave ultra-soft pseudo-potential (PWPP). It shows that the 3d orbital of Co(Ⅱ) inserts to the forbidden band and interacts with O 2p orbital,which leads to the narrowing of the band gap in Co(Ⅱ)/TiO2. It may lead to the conclusion that there could be a red shift of the absorption band to enhance the photocatalytic activity of TiO2 with the doping of Co(Ⅱ).更多还原