Quantum-chemical study on the catalytic activity of TinRumO2 (1 1 0) surfaces on chlorine evolution

Based on the generalized gradient approximation (GGA), Perdew-Wang-91 (PW91) combined with a periodic slab model has been applied to study the catalytic activity of chlorine evolution on TinRumO2 (1 1 0) surface. Metal oxide model TinRumO2 has been established with pure TiO2 and RuO2 on the basis set of Double Numerical plus polarization (DNP), in which the proportion of n:m was 3:1, 1:1, or 1:3. Analysis on the reaction activity in the electrochemical reaction and the electrochemical desorption reaction was based on Frontier molecular orbital theory. The results show that the TinRumO2 with a ratio of Ti:Ru at 3:1 is best facilitates the electrochemical reaction and electrochemical desorption reaction to produce M-Clads intermediate and precipitate Cl2. In addition, the adsorption energy of Cl on the surface of Ti3Ru1O2 possesses the minimum value of −2.514 eV, and thus electrochemical desorption reaction could occur most easily.

Graphical abstractAccording to the mechanism of chlorine evolution, PW91 method of the generalized density functional theory (GGA) combined with a periodic slab model has been adapted in this report. Based on frontier molecular orbital theory, intrinsic analysis has been processed on the reaction activity caused by the electrochemical reaction and electrochemical desorption reaction from the perspective of quantum chemistry.Figure optionsDownload full-size imageDownload as PowerPoint slide