CAJ | 학술논문

采用基于密度泛函理论(DFT)框架下的平面波超软赝势方法,计算了 N、Pt 单掺杂及其共掺杂锐钛矿型 TiO 2的几何构型、电子结构和吸收光谱.结果表明,N/Pt 共掺杂使 TiO 2的晶格体积、原子间的键长发生改变,晶体中产生了偶极矩,能更有效地分离光生电子-空穴对.计算得到 N 和 Pt 单掺后带隙分别为1.65 eV 和1.62 eV,与纯锐钛矿带隙(2.13 eV)相比,分别降低了0.48 eV 和0.51 eV,而 N/Pt 共掺杂后的带隙值为1.10 eV,比纯锐钛矿禁带宽度降低了1.03 eV,从而提高了催化剂性能,与实验结果相吻合.
채용기우밀도범함이론(DFT)광가하적평면파초연안세방법,계산료 N、Pt 단참잡급기공참잡예태광형 TiO 2적궤하구형、전자결구화흡수광보.결과표명,N/Pt 공참잡사 TiO 2적정격체적、원자간적건장발생개변,정체중산생료우겁구,능경유효지분리광생전자-공혈대.계산득도 N 화 Pt 단참후대극분별위1.65 eV 화1.62 eV,여순예태광대극(2.13 eV)상비,분별강저료0.48 eV 화0.51 eV,이 N/Pt 공참잡후적대극치위1.10 eV,비순예태광금대관도강저료1.03 eV,종이제고료최화제성능,여실험결과상문합.
Calculations in this work have been performed the Plane-wave Ultra Soft Pseudo potential method within the framework of density functional theory to calculate the geometries,electronic structures and optical absorption of N-doped,Pt-doped and N/Pt co-doped anatase.We found that the electron-hole pairs were separated More effectively due to the changes of lattice volumes,band length and charges on atoms.It is found that the band gaps for the single N-doped and Pt-doped are repectively 1.65 eV and 1.62 eV,decreasing by 0.48 eV and 0.5 1 eV compared with the pure TiO 2 (2.13 eV).However,the band gap for the N/Pt co-doped is 1.10 eV,lower by 1.03 eV than the pure TiO 2 .This implies that the co-doping could further improve the performance of the catalyst.