Fig. 3
From: Doping strain induced bi-Ti3+ pairs for efficient N2 activation and electrocatalytic fixation
DFT predicted activity for different types of Ti3+ site. a adjacent bi-Ti3+ on anatase (101) surfaces with oxygen vacancy, b single Ti3+ on anatase (101) surfaces with oxygen vacancy. The light-blue spheres stand for the lattice oxygens at the bridge sites where the surface oxygen vacancies are formed most easily. The red spheres stand for the other lattice oxygens on the surfaces and the gray spheres stand for the titanium cations. ΔG refers to the free energy, and ΔE refers to the electronic energy. The Vo formation energy, ΔE(Vo), was calculated in related to the 1/2 O2 formation as described in the Methods section
