Surface Acidity as Descriptor of Catalytic Activity for Oxygen Evolution Reaction in Li-O2 Battery
2015
Zhu, Jinzhen | Wang, Fan | Wang, Beizhou | Wang, Youwei | Liu, Jianjun | Zhang, Wenqing | Wen, Z. (Zhaoyin)
Unraveling the descriptor of catalytic activity, which is related to physical properties of catalysts, is a major objective of catalysis research. In the present study, the first-principles calculations based on interfacial model were performed to study the oxygen evolution reaction mechanism of Li₂O₂ supported on active surfaces of transition-metal compounds (TMC: oxides, carbides, and nitrides). Our studies indicate that the O₂ evolution and Li⁺ desorption energies show linear and volcano relationships with surface acidity of catalysts, respectively. Therefore, the charging voltage and desorption energies of Li⁺ and O₂ over TMC could correlate with their corresponding surface acidity. It is found that certain materials with an appropriate surface acidity can achieve the high catalytic activity in reducing charging voltage and activation barrier of rate-determinant step. According to this correlation, CoO should have as active catalysis as Co₃O₄ in reducing charging overpotential, which is further confirmed by our comparative experimental studies. Co₃O₄, Mo₂C, TiC, and TiN are predicted to have a relatively high catalytic activity, which is consistent with the previous experiments. The present study enables the rational design of catalysts with greater activity for charging reactions of Li-O₂ battery.
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