ISSN print edition: 0366-6352 ISSN electronic edition: 1336-9075 Registr. No.: MK SR 9/7 Published monthly

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

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

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

E-mail: htchen@cycu.edu.tw

Received: 15 June 2021  Accepted: 24 September 2021

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.

Keywords: Heteroatom-doped porous graphene; Hydrogen adsorption; Hydrogen storage capacity; Computational study

Full paper is available at www.springerlink.com.

DOI: 10.1007/s11696-021-01901-7

Chemical Papers 76 (2) 1009–1017 (2022)