Computation Chemistry e 02 Side View D Rational Design of Defective TiOz for Enhanced Electrocatalytic N2 Reduction: Theoretical and Experimental Studies Top View Li YangTongwet Wu.Rong Zhang,Huang Zhou,Li Xio,Xifeng Shi.Abdullah M.Asini,' Shuyan Gao,Xuping Smm,and Yonning Zhang' 4E-1.38ev 0.50 Perfect-TiO, 5 edp3hw可T0,0t 10m-09e 0.34 11.454W 0.25 43 NH AEa=1.650V dGat8ey 0.00 Tlac.voze 0.01 -0.25 Tigc.voze H.NH E 4E0.580y -wVo2c-Ti02(101) NNH'+H+e N -0.30 E_-1.21eV d-0.015v dGe-0.19eV -0.50H+e H 12H2 234 -0.75 Reaction Pathway Eans=0.56eVN'+H+ NNH+H'+o N dEa=-0.58eV Free energy diagrams for HER process on dGed.4eV dG--03%av Vo2e-TiO2(101)and TiO2(101).Free energy diagrams for HER process on VO2c-TiO2 (101) and TiO2 (101). Computation + Chemistry