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Hierarchically Micro- and Meso-porous Fe-N4O-doped Carbon as Robust Electrocatalyst for CO2 Reduction
Applied Catalysis B: Environment and Energy ( IF 20.2 ) Pub Date : 2020-01-13 , DOI: 10.1016/j.apcatb.2020.118630
Xiaoshan Wang , Yuanyuan Pan , Hui Ning , Hongmei Wang , Dianliang Guo , Wenhang Wang , Zhongxue Yang , Qingshan Zhao , Bingxing Zhang , Lirong Zheng , Jianling Zhang , Mingbo Wu

Electrochemical reduction of carbon dioxide (CO2) is a potentially useful step in energy storage and greenhouse gas alleviation. Here we demonstrate for the first time a Fe-N4O-doped nanoporous carbon as robust electrocatalyst for CO2 reduction, where the five-coordinated Fe-N4O structure works as catalytically active site. It exhibits a high faradaic efficiency of 96% towards CO with partial current density of -5.4 mA cm-2 at low overpotential of 470 mV. First-principles density functional theory calculations reveal that the free energy barrier for *CO desorption is greatly reduced on Fe-N4O site compared to Fe-N4, resulting in a higher selectivity to CO for a wider electrochemical window. This work opens up new possibilities for improving the catalytic performance of metal-N-C electrocatalysts by regulating the co-ordination of metal atom.



中文翻译:

分层微孔和中孔Fe-N 4 O掺杂碳作为还原CO 2的稳健电催化剂

电化学还原二氧化碳(CO 2)是能量存储和温室气体减排中潜在的有用步骤。在这里,我们首次证明了Fe-N 4 O掺杂的纳米多孔碳作为还原CO 2的强效电催化剂,其中五配位的Fe-N 4 O结构充当了催化活性位点。在470 mV的低过电势下,它对CO表现出96%的高法拉第效率,部分电流密度为-5.4 mA cm -2。第一性原理密度泛函理论计算表明,与Fe-N 4相比,Fe-N 4 O位上* CO解吸的自由能垒大大降低,因此对于更宽的电化学窗口,对CO的选择性更高。这项工作通过调节金属原子的配位,为改善金属-NC电催化剂的催化性能开辟了新的可能性。

更新日期:2020-01-14
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