双功能
电泳剂
化学
亲核细胞
催化作用
双功能催化剂
掺杂剂
组合化学
过渡金属
光化学
计算化学
有机化学
兴奋剂
光电子学
材料科学
作者
Biao Chen,Dashuai Wang,Junyang Tan,Yingqi Liu,Miaolun Jiao,Bilu Liu,Naiqin Zhao,Xiaolong Zou,Guangmin Zhou,Hui‐Ming Cheng
摘要
Two-dimensional transition metal dichalcogenides (TMDCs) show great potential as efficient catalysts for Li-CO2 batteries. However, the basal plane engineering on TMDCs toward bifunctional catalysts for Li-CO2 batteries is still poorly understood. In this work, density functional theory calculations reveal that nucleophilic N dopants and electrophilic S vacancies in the ReS2 plane tailor the interactions with Li atoms and C/O atoms in intermediates, respectively. The electrophilic and nucleophilic dual centers show suitable adsorption with all intermediates during discharge and charge, resulting in a small energy barrier for the rate-determining step. Thus, an efficient bifunctional catalyst is produced toward Li-CO2 batteries. As a result, the optimal catalyst achieves an ultrasmall voltage gap of 0.66 V and an ultrahigh energy efficiency of 81.1% at 20 μA cm-2, which is superior to those of previous catalysts under similar conditions. The introduction of electrophilic and nucleophilic dual centers provides new avenues for designing excellent bifunctional catalysts for Li-CO2 batteries.
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