摘要
Water electrolysis is to split water into hydrogen and oxygen using electricity as the driving force.To obtain low-cost hydrogen in a large scale,it is critical to develop electrocatalysts based on earth abundant elements with a high efficiency.This computational work started with Cobalt on CoTh_(2)C)_(6)surface as the active site,CoTa_(2)O_(6)/Graphene heterojunctions have been explored as potential oxygen evolution reaction(OER)catalysts through density functional theory(DFT).We demonstrated that the electron transfer(_(6))from CoTa_(2)C)_(6)to graphene substrate can be utilized to boost the reactivity of Co-site,leading to an OER overpotential as low as 0.30 V when N-doped graphene is employed.Our findings offer novel design of heterojunctions as high performance OER catalysts.
基金
support through the Australia Research Council Industrial Transformation Training Centres scheme(Grant No.IC180100005)
The authors acknowledge the financial support by Guangdong Innovation Research Team for Higher Education(Grant No.2017KCXTD030)
High-level Talents Project of Dongguan University of Technology(Grant No.KCYKYQD2017017)
Engineering Research Center of None-food Biomass Efficient Pyrolysis and Utilization Technology of Guangdong Higher Education Institutes(Grant No.2016GCZX009).
