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The interaction of hydrogen with heteroatoms (B, N)-doped porous graphene: A computational study

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Abstract

Based on first-principles computations, the adsorption ability of hydrogen on heteroatom (B, N)-doped porous graphene has been illustrated. It is found that the adsorption energy (− 0.117 ~ − 0.173 eV) of hydrogen on heteroatom (B, N)-doped porous graphene meets the optimal adsorption energy (− 0.1 ~ − 0.2 eV) on high-performance adsorbent, indicating that the porosity and heteroatom dopant would be the important role for the H2 adsorption. In addition, the interaction is found to be enhanced by applying positive and negative charges into the system. More important, we demonstrate that the adsorption energy can be dramatically increased to − 0.738 eV on the B-doped porous graphene with one positive charge. The H2 adsorption/desorption process on the positively charged B-doped porous graphene is spontaneous, reversible, and readily controlled by injecting/removing the additional positive charge. The gravimetric density is predicted to be 10.8 wt % on the positively charged B-doped porous graphene.

Graphic abstract

Based on density functional theory computations, we investigate the adsorption ability of hydrogen on heteroatom (B, N)-doped porous graphene. Calculation results show that the H2 adsorption/desorption process on the positively charged B-doped porous graphene is spontaneous and reversible with fast kinetics and readily controlled by the adding/removing the additional positive charge.

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Acknowledgements

The authors would like to thank the Ministry of Science and Technology (MOST), Taiwan, under Grant Numbers of MOST 110-2113-M-033-009, MOST 109-2113-M-033-001, MOST 108-2113-M-033-001, and MOST 107-2113-M-033-004, and Chung Yuan Christian University (CYCU) for the financial support and the National Center for High-Performance Computing, Taiwan, for the use of facilities.

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  1. Department of Chemistry, Chung Yuan Christian University, Chungli District, Taoyuan City, 32023, Taiwan

    Chen-Wei Chan, Shiuan-Yau Wu & Hsin-Tsung Chen

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  1. Chen-Wei Chan
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Correspondence to Hsin-Tsung Chen.

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Chan, CW., Wu, SY. & Chen, HT. The interaction of hydrogen with heteroatoms (B, N)-doped porous graphene: A computational study. Chem. Pap. 76, 1009–1017 (2022). https://doi.org/10.1007/s11696-021-01901-7

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