2022
DOI: 10.1016/j.apsusc.2022.152960
|View full text |Cite
|
Sign up to set email alerts
|

Design of metal-decorated beryllium carbide (Be2C) as a high-capacity hydrogen storage material with strong adsorption characteristics

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...
4
1

Citation Types

0
29
1

Year Published

2022
2022
2024
2024

Publication Types

Select...
7

Relationship

1
6

Authors

Journals

citations
Cited by 32 publications
(31 citation statements)
references
References 52 publications
0
29
1
Order By: Relevance
“…Moreover, our calculated E bind results for the studied materials are larger than those of beryllium carbide (Be 2 C), single-layer biphenylene, and germanium carbide (GeC-MLs). [44][45][46] Since the binding energy of Sc on t-graphene is smaller than the experimental cohesive energy of Sc, the possibility of M-M clustering is not negligible in the Sc-decorated t-graphene system. To be able to verify this possibility, we calculated the energy barriers for the diffusion of the scandium atom from the most preferable adsorption site to other ones using a CI-NEB approach, as shown in Fig.…”
Section: Resultsmentioning
confidence: 99%
See 1 more Smart Citation
“…Moreover, our calculated E bind results for the studied materials are larger than those of beryllium carbide (Be 2 C), single-layer biphenylene, and germanium carbide (GeC-MLs). [44][45][46] Since the binding energy of Sc on t-graphene is smaller than the experimental cohesive energy of Sc, the possibility of M-M clustering is not negligible in the Sc-decorated t-graphene system. To be able to verify this possibility, we calculated the energy barriers for the diffusion of the scandium atom from the most preferable adsorption site to other ones using a CI-NEB approach, as shown in Fig.…”
Section: Resultsmentioning
confidence: 99%
“…Moreover, our calculated E bind results for the studied materials are larger than those of beryllium carbide (Be 2 C), single-layer biphenylene, and germanium carbide (GeC-MLs). 44–46…”
Section: Resultsmentioning
confidence: 99%
“…Hydrogen molecules binding capability on the h-BN/Gr is tested first by calculating the binding energy of H 2 molecules using the following equation ,,, E normalB normalE = E normalT normalo normalt normala normall ( E h B N / G r + n E H 2 ) A single hydrogen molecule prefers a parallel orientation at the hexagonal site of the BN-ring with a binding energy of −1.37(−1.48) eV calculated by employing the DFT-D2(D3) Grimme’s dispersion method. Grimme’s semi-empirical D2 and D3 dispersion correction are proven to be better choice for weakly interacting hydrogen-bonded systems. , The single hydrogen molecule binding energy on h-BN/Gr is higher in comparison to many available results in the literature and also compared to its pristine counterparts. ,,,, We further tested the binding energy of a single hydrogen molecule on two more bilayer structures with AA type (where hexagon of graphene is symmetric with hexagon of boron nitride) and AB-Boron type (where boron atom is at the center of graphene hexagon) [refer to Figure S8 in Supporting Information] stacking orientation of h-BN/Gr.…”
Section: Resultsmentioning
confidence: 99%
“…The average adsorption energy [ E ads (eV/H 2 )] are computed using the following equation: ,,, E normala normald normals = E normalT normalo normalt normala normall ( E h B N / G r + n E H 2 ) n where E Total is the total energy of the complex (h-BN/Gr+H2), E h–BN/Gr is the total energy of the h-BN/Gr heterostructure, n is the number of H 2 molecules, and E H 2 refer to the total energy of H 2 molecule. The hydrogen molecules are gradually increased on the hexagonal site of the cavity up to the maximum available adsorption sites, keeping in mind the average adsorption energy lying in the desirable range of −0.15 – −0.60 eV/H 2 . ,, In the case of 4H 2 molecules, adsorption energy per H 2 is −0.47 eV.…”
Section: Resultsmentioning
confidence: 99%
See 1 more Smart Citation