C9N4 as excellent dual electrocatalyst: A first principles study

doi:10.1088/1674-1056/ac0ccf

中国物理B ›› 2021, Vol. 30 ›› Issue (9): 96802-096802.doi: 10.1088/1674-1056/ac0ccf

C₉N₄ as excellent dual electrocatalyst: A first principles study

Wei Xu(许伟)¹, WenWu Xu(许文武)^1,2, and Xiangmei Duan(段香梅)^1,2,†

1 School of Physical Science and Technology, Ningbo University, Ningbo 315211, China;
2 Laboratory of Clean Energy Storage and Conversion, Ningbo University, Ningbo 315211, China

收稿日期:2021-06-09 修回日期:2021-06-09 接受日期:2021-06-21 出版日期:2021-08-19 发布日期:2021-08-31
通讯作者: Xiangmei Duan E-mail:duanxiangmei@nbu.edu.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11574167 and 11874033) and the K C Wong Magna Foundation in Ningbo University.

C₉N₄ as excellent dual electrocatalyst: A first principles study

Wei Xu(许伟)¹, WenWu Xu(许文武)^1,2, and Xiangmei Duan(段香梅)^1,2,†

1 School of Physical Science and Technology, Ningbo University, Ningbo 315211, China;
2 Laboratory of Clean Energy Storage and Conversion, Ningbo University, Ningbo 315211, China

Received:2021-06-09 Revised:2021-06-09 Accepted:2021-06-21 Online:2021-08-19 Published:2021-08-31
Contact: Xiangmei Duan E-mail:duanxiangmei@nbu.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11574167 and 11874033) and the K C Wong Magna Foundation in Ningbo University.

摘要/Abstract

摘要： We perform first principles calculations to investigate the catalytic behavior of C₉N₄ nanosheet for water splitting. For the pristine C₉N₄, we find that, at different hydrogen coverages, two H atoms adsorbed on the 12-membered ring and one H atom adsorbed on the 9-membered ring show excellent performance of hydrogen evolution reaction (HER). Tensile strain could improve the catalytic ability of C₉N₄ and strain can be practically introduced by building C₉N₄/BiN, and C₉N₄/GaAs heterojunctions. We demonstrate that the HER performance of heterojunctions is indeed improved compared with that of C₉N₄ nanosheet. Anchoring transition metal atoms on C₉N₄ is another strategy to apply strain. It shows that Rh@C₉N₄ exhibits superior HER property with very low Gibbs free energy change of -30 meV. Under tensile strain within ～2%, Rh@C₉N₄ could catalyze HER readily. Moreover, the catalyst Rh@C₉N₄ works well for oxygen evolution reaction (OER) with an overpotential of 0.58 V. Our results suggest that Rh@C₉N₄ is favorable for both HER and OER because of its metallic conductivity, close-zero Gibbs free energy change, and low oneset overpotential. The outstanding performance of C₉N₄ nanosheet could be attributed to the tunable porous structure and electronic structure compatibility.

关键词: C₉N₄ nanosheets, dual electrocatalyst, hydrogen evolution reaction, oxygen evolution reaction

Abstract: We perform first principles calculations to investigate the catalytic behavior of C₉N₄ nanosheet for water splitting. For the pristine C₉N₄, we find that, at different hydrogen coverages, two H atoms adsorbed on the 12-membered ring and one H atom adsorbed on the 9-membered ring show excellent performance of hydrogen evolution reaction (HER). Tensile strain could improve the catalytic ability of C₉N₄ and strain can be practically introduced by building C₉N₄/BiN, and C₉N₄/GaAs heterojunctions. We demonstrate that the HER performance of heterojunctions is indeed improved compared with that of C₉N₄ nanosheet. Anchoring transition metal atoms on C₉N₄ is another strategy to apply strain. It shows that Rh@C₉N₄ exhibits superior HER property with very low Gibbs free energy change of -30 meV. Under tensile strain within ～2%, Rh@C₉N₄ could catalyze HER readily. Moreover, the catalyst Rh@C₉N₄ works well for oxygen evolution reaction (OER) with an overpotential of 0.58 V. Our results suggest that Rh@C₉N₄ is favorable for both HER and OER because of its metallic conductivity, close-zero Gibbs free energy change, and low oneset overpotential. The outstanding performance of C₉N₄ nanosheet could be attributed to the tunable porous structure and electronic structure compatibility.

Key words: C₉N₄ nanosheets, dual electrocatalyst, hydrogen evolution reaction, oxygen evolution reaction

中图分类号: (Low-dimensional, mesoscopic, nanoscale and other related systems: structure and nonelectronic properties)

68.65.-k

81.05.Rm (Porous materials; granular materials) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 87.16.D- (Membranes, bilayers, and vesicles)

Wei Xu(许伟), WenWu Xu(许文武), and Xiangmei Duan(段香梅). C₉N₄ as excellent dual electrocatalyst: A first principles study[J]. 中国物理B, 2021, 30(9): 96802-096802.

Wei Xu(许伟), WenWu Xu(许文武), and Xiangmei Duan(段香梅). C₉N₄ as excellent dual electrocatalyst: A first principles study[J]. Chin. Phys. B, 2021, 30(9): 96802-096802.

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C₉N₄ as excellent dual electrocatalyst: A first principles study

C₉N₄ as excellent dual electrocatalyst: A first principles study

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