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CO2 adsorption enhancement and charge transfer characteristics for composite graphene doped with atoms at defect sites

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Abstract

Context

The massive emission of carbon dioxide in the world causes global warming and a series of increasingly serious ecological problems. It is urgent to find efficient adsorbent for large-scale CO2 capture. Graphene as a solid adsorbent has exhibited great potential and development prospects in gas adsorption. Doping atoms at defect sites in composite graphene is considered as one of the promising approaches to enhance the gas adsorption ability. Nevertheless, composite graphene doping with different atoms has not been explored to a large extent so far.

Methods

In this work, vacancy graphenes with single C-vacancy (VI-G) and with double C-vacancies (VII-G) are doped with nitrogen atoms and metal atoms M (M = Co, Mo, Mn, Fe) to form composite configurations. The Perdew-Burke-Ernzerho (PBE) functional is used under the generalized gradient approximation (GGA) basis set. A comprehensive study of the adsorption effect and charge transfer characteristics of CO2 molecule on different composite graphene configurations is carried out through DFT calculation. By analyzing the adsorption energy, adsorption distance, energy band structure, and atomic Mulliken population, it is found that the composite graphene doped with metal atoms such as Co-3N-VI, Mo-3N-VI, Mn-3N-VI, Fe-3N-VI, and Mo-4N-VII significantly enhanced the CO2 adsorption. Further analysis of charge density and density of states (DOS) demonstrates that CO2 adsorption on M-3N-VI and M-4N-VII reached the same conclusion. Thus, it is concluded that appropriate metal atoms can enhance the adsorption characteristics.

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Acknowledgements

The authors wish to express their sincere gratitude for the funding supports.

Funding

This work is supported by the National Natural Science Foundation of China (Grant No. 52006029), the Promotion Foundation for Young Science and Technology Talents in Jilin Province (Grant No. QT202113), the Special Foundation of Industrial Innovation in Jilin Province (Grant No. 2019C056-2), and the Special Foundation for Outstanding Young Talents Training in Jilin (Grant No. 20200104107).

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Authors and Affiliations

  1. College of Energy and Power Engineering, Northeast Electric Power University, Jilin, 132012, China

    Ning Yang, Zhenyu Liu & Yunlong Zhou

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  1. Ning Yang
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  2. Zhenyu Liu
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  3. Yunlong Zhou
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Contributions

YN conceived and planned the present study. LZY carried out the adsorption simulations of the composite graphene configurations. YN explained the simulation results. LZY arranged the associated images and wrote the first draft of the manuscript. YN and ZYL provided critical feedback and helped to draft the manuscript and supervised the entire study. All authors have given approval to the final version of the manuscript.

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Correspondence to Zhenyu Liu.

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Our study is concerned with the molecular simulation of doped composite graphene. We confirm that the manuscript has been read and approved by all named authors. We have given due consideration to the protection of intellectual property associated with this work and that there are no impediments to publication.

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The authors declare no competing interests.

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Yang, N., Liu, Z. & Zhou, Y. CO2 adsorption enhancement and charge transfer characteristics for composite graphene doped with atoms at defect sites. J Mol Model 29, 60 (2023). https://doi.org/10.1007/s00894-023-05464-0

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