Theoretical Investigation of Mo Doped α-MnO2 Electrocatalytic Oxygen Evolution Reaction

doi:10.15541/jim20210280

Abstract

Abstract:

Oxygen evolution reaction (OER) plays an important role in solving energy shortage and environmental problems, but it requires a huge overpotential to overcome the slow kinetic barriers, so the development of high- efficiency electrocatalysts has become an indispensable step. In this work, the performance of α-MnO₂(001) and Mo doped α-MnO₂(001) electrocatalytic oxygen evolution reaction were studied by using density functional theory. Gibbs free energy, density of states and differential charge density were calculated according to the reaction path. The research results show that Mo doping can effectively modulate the electronic structure of α-MnO₂(001) surface, improve desorption and adsorption capacity between intermediates and the catalyst, and provide more electrons for OER. Gibbs free energy calculation results indicate that the formation of O₂ from *OOH is the rate-determining step for OER in the Mo doped α-MnO₂(001) system. Mo doping reduces the overpotential to 1.01 V, which presents a good catalytic performance for oxygen evolution.

Key words: oxygen evolution reaction, density functional theory, Gibbs free energy, catalytic activity

CLC Number:

TQ151

WANG Peng, JIN Zunlong, CHEN Ningguang, LIU Yonghao. Theoretical Investigation of Mo Doped α-MnO₂ Electrocatalytic Oxygen Evolution Reaction[J]. Journal of Inorganic Materials, 2022, 37(5): 541-546.

Figures/Tables 5

Fig. 1 Top view of optimized structures for (a) α-MnO2(001) and (b)Mo doped α-MnO2(001)

Fig. 2 OER free energy diagrams of α-MnO2 and Mo doped α-MnO2

Fig. 3 DOS of α-MnO2 adsorbing different intermediates (a) Undoped; (b)*OH; (c)*O; (d)*OOH Colorful figures are available on website

Fig. 4 DOS of Mo-doped α-MnO2 adsorbing different intermediates (a) Undoped; (b)*OH; (c)*O; (d)*OOH Colorful figures are available on website

Fig. 5 Charge density difference of (a) α-MnO2 and (b) Mo doped α-MnO2 adsorbing different intermediates Blue area refers consuming charge; Yellow area refers assembling charge

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Theoretical Investigation of Mo Doped α-MnO₂ Electrocatalytic Oxygen Evolution Reaction

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