锐钛矿TiO2-x (101)表面硝酸根还原路径的第一性原理计算

贺曦煜, 杨帆, 章俊良

First-Principle Investigation of Reaction Pathways for Nitrate Reduction on (101) Surface of Anatase TiO2

HE Xiyu, YANG Fan, ZHANG Junliang

表1 硝酸根在不同表面吸附时的键长对比

Tab.1 Comparison of bond lengths of nitrate molecule adsorbed on different surfaces

表面 键长/Å Ti1—O1’ Ti2—O2’ N—O1’ N—O2’ 无氧空位表面TiO2(101) 2.3280 2.7342 1.2873 1.2614 有氧空位表面TiO2-x(101) 2.1789 2.3253 1.3161 1.2742