Hydrogen storage in Beryllium decorated graphene with double vacancy and porphyrin defect — A first principles study

Abstract

Beryllium (Be)-decorated graphene with 585 double carbon vacancy defect and nitrogen-doped porphyrin defect are investigated for hydrogen storage applications using the first principle calculation based on density functional theory. It is found that the Be atom disperses well in the defective sites of graphene and prevents clustering. For the case of Be-decorated 585 double vacancy graphene, only two H2 molecules are adsorbed via Kubas interaction with the stretched H–H bond length of 0.8 Å. In Be-decorated porphyrin defect graphene system, four H2 molecules are molecularly chemisorbed with the H–H bond length of 0.77 Å. The chemisorptions are due to the hybridization between Be-p orbital and the H-[Formula: see text] orbital. The average binding energy of H2 molecule is found to be 0.43[Formula: see text]eV/H2 which lies within the required range that can permit recycling of H2 molecules under ambient conditions.

Density Functional Theory-Based Approaches to Improving Hydrogen Storage in Graphene-Based Materials

“…Embedding vacancies-dopants in the graphene structure is another strategy to improve the reactivity of graphene for hydrogen storage. Various doped graphene structures with vacancies have been examined [ 68 , 69 , 93 , 119 , 125 , 143 , 146 , 147 , 148 , 149 , 150 , 151 , 152 , 153 , 154 , 155 , 156 ]. For instance, graphene with SW defects and doped with Li was investigated using a PBE functional with dispersion corrections [ 68 ].…”

“…Adding co-doping and vacancies in the graphene structure is another strategy used to improve the reactivity of graphene for hydrogen storage. To date, several modified graphene structures with co-doping and vacancies have been studied for hydrogen storage [ 105 , 119 , 125 , 126 , 128 , 129 , 152 , 153 , 156 ]. For instance, Li-B co-doped DVG was studied for hydrogen storage using the PBE functional [ 125 ].…”

Hetero-atom doped graphene for marvellous hydrogen storage: unveiling recent advances and future pathways

“…This calculation suggests that Be decorated N-doped 585 DCV graphene offers a viable option for hydrogen storage. 225 3.3.2. Calcium-doped graphene for hydrogen storage.…”

Hydrogen Storage in Pure and Boron-Substituted Nanoporous Carbons—Numerical and Experimental Perspective

“…A substitution of carbon atoms by beryllium is one of the least studied modifications of carbon adsorbents. However, some organo-beryllium compounds were proposed as promising hydrogen sorbents [ 39 , 44 , 45 , 46 ]. Beryllium can be introduced into the graphene sp 2 network either as a single atom substitution (C/Be) or as a beryllium dimer (C/Be 2 ).…”