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Article

Embedding Group VIII Elements into a 2D Rigid pc-C3N2 Monolayer to Achieve Single-Atom Catalysts with Excellent OER Activity: A DFT Theoretical Study

by
Qingxian Wang
1,
E Yang
1,
Ran Liu
1,
Mingyue Lv
1,
Wei Zhang
2,3,*,
Guangtao Yu
1,* and
Wei Chen
1,2,4,*
1
Engineering Research Center of Industrial Biocatalysis, Fujian Provincial Key Laboratory of Advanced Materials Oriented Chemical Engineering, Fujian-Taiwan Science and Technology Cooperation Base of Biomedical Materials and Tissue Engineering, College of Chemistry and Materials Science, Fujian Normal University, Fuzhou 350007, China
2
Academy of Carbon Neutrality of Fujian Normal University, Fuzhou 350007, China
3
Fujian Provincial Key Laboratory of Quantum Manipulation and New Energy Materials, College of Physics and Energy, Fujian Normal University, Fuzhou 350117, China
4
Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen University, Xiamen 361005, China
*
Authors to whom correspondence should be addressed.
Molecules 2023, 28(1), 254; https://doi.org/10.3390/molecules28010254
Submission received: 15 November 2022 / Revised: 19 December 2022 / Accepted: 23 December 2022 / Published: 28 December 2022
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Abstract

Under DFT calculations, a systematic investigation is carried out to explore the structures and oxygen evolution reaction (OER) catalytic activities of a series of 2D single-atom catalyst (SAC) systems, which are constructed by doping the transition metal (TM) atoms in group VIII into the cavities of rigid phthalocyanine carbide (pc-C3N2). We can find that when Co, Rh, Ir and Ru atoms are doped in the small or large cavities of a pc-C3N2 monolayer, they can be used as high-activity centers of OER. All these four new TM@C3N2 nanostructures can exhibit very low overpotential values in the range of 0.33~0.48 V, even smaller than the state-of-the-art IrO2 (0.56 V), which indicates considerably high OER catalytic activity. In particular, the Rh@C3N2 system can show the best OER performance, given that doped Rh atoms can uniformly serve as high-OER-active centers, regardless of the size of cavity. In addition, a detailed mechanism analysis was carried out. It is found that in these doped pc-C3N2 systems, the number of outer electrons, the periodic number of doped TM atoms and the size of the embedded cavity can be considered the key factors affecting the OER catalytic activity, and excellent OER catalytic performance can be achieved through their effective cooperation. These fascinating findings can be advantageous for realizing low-cost and high-performance SAC catalysts for OER in the near future.
Keywords: single-atom catalyst (SAC); oxygen evolution reaction (OER); electrocatalyst; 2D pc-C3N2 monolayer; DFT calculations single-atom catalyst (SAC); oxygen evolution reaction (OER); electrocatalyst; 2D pc-C3N2 monolayer; DFT calculations
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MDPI and ACS Style

Wang, Q.; Yang, E.; Liu, R.; Lv, M.; Zhang, W.; Yu, G.; Chen, W. Embedding Group VIII Elements into a 2D Rigid pc-C3N2 Monolayer to Achieve Single-Atom Catalysts with Excellent OER Activity: A DFT Theoretical Study. Molecules 2023, 28, 254. https://doi.org/10.3390/molecules28010254

AMA Style

Wang Q, Yang E, Liu R, Lv M, Zhang W, Yu G, Chen W. Embedding Group VIII Elements into a 2D Rigid pc-C3N2 Monolayer to Achieve Single-Atom Catalysts with Excellent OER Activity: A DFT Theoretical Study. Molecules. 2023; 28(1):254. https://doi.org/10.3390/molecules28010254

Chicago/Turabian Style

Wang, Qingxian, E Yang, Ran Liu, Mingyue Lv, Wei Zhang, Guangtao Yu, and Wei Chen. 2023. "Embedding Group VIII Elements into a 2D Rigid pc-C3N2 Monolayer to Achieve Single-Atom Catalysts with Excellent OER Activity: A DFT Theoretical Study" Molecules 28, no. 1: 254. https://doi.org/10.3390/molecules28010254

APA Style

Wang, Q., Yang, E., Liu, R., Lv, M., Zhang, W., Yu, G., & Chen, W. (2023). Embedding Group VIII Elements into a 2D Rigid pc-C3N2 Monolayer to Achieve Single-Atom Catalysts with Excellent OER Activity: A DFT Theoretical Study. Molecules, 28(1), 254. https://doi.org/10.3390/molecules28010254

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