Sökning: id:"swepub:oai:DiVA.org:uu-307884" >
First principles de...
First principles design of Li functionalized hydrogenated h-BN nanosheet for hydrogen storage
-
- Banerjee, Paramita (författare)
- Indian Assoc Cultivat Sci, Dept Mat Sci, Kolkata 700032, India.
-
- Pathak, Biswarup (författare)
- Indian Inst Technol, Discipline Chem, Indore 452020, India.
-
- Ahuja, Rajeev (författare)
- Uppsala universitet,Molekyl- och kondenserade materiens fysik
-
visa fler...
-
- Das, G. P. (författare)
- Indian Assoc Cultivat Sci, Dept Mat Sci, Kolkata 700032, India.
-
visa färre...
-
Indian Assoc Cultivat Sci, Dept Mat Sci, Kolkata 700032, India Indian Inst Technol, Discipline Chem, Indore 452020, India. (creator_code:org_t)
- Elsevier BV, 2016
- 2016
- Engelska.
-
Ingår i: International journal of hydrogen energy. - : Elsevier BV. - 0360-3199 .- 1879-3487. ; 41:32, s. 14437-14446
- Relaterad länk:
-
https://urn.kb.se/re...
-
visa fler...
-
https://doi.org/10.1...
-
visa färre...
Abstract
Ämnesord
Stäng
- Employing first principles density functional theory (DFT) based approach, the structure, stability and hydrogen storage efficiency of a hydrogenated hexagonal boron nitride sheet (BHNH chair conformer) functionalized by the lightest alkali metal atom Li has been explored here in details. Substituting one hydrogen atom from both B and N sides of BHNH sheet by a Li atom, we have found that Li becomes cationic and acts as a binding site to adsorb hydrogen molecules. The stability of this Li-substituted BHNH sheet has been indicated via Ab-initio Molecular Dynamics (AIMD) simulation upto 400 K. The binding energy (similar to 0.18-0.3 eV/H-2 molecule) and gravimetric density (similar to 6 wt %) (upto similar to 200 K) of the hydrogen molecules fall in the required window for practical hydrogen storage. AIMD simulation indicates complete dehydrogenation from this system occurs at similar to 400 K, thereby predicting the suitability of this system from the point of view of efficient hydrogen storage.
Ämnesord
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
Nyckelord
- Hydrogenated h-BN sheet
- Hydrogen storage
- Density functional theory
- Density of states
- Molecular dynamics
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
Hitta via bibliotek
Till lärosätets databas