Sökning: onr:"swepub:oai:DiVA.org:lnu-108485" >
Hydrogen Storage in...
Hydrogen Storage in Bilayer Hexagonal Boron Nitride : A First-Principles Study
-
- Rai, Dibya Prakash (författare)
- Pachhunga University College, India
-
- Chettri, Bhanu (författare)
- North Eastern Hill Univ, India;Pachhunga Univ Coll, India
-
- Patra, Prasanta Kumar (författare)
- North Eastern Hill Univ, India
-
visa fler...
-
- Sattar, Shahid (författare)
- Linnéuniversitetet,Institutionen för fysik och elektroteknik (IFE),Avancerade material
-
visa färre...
-
(creator_code:org_t)
- 2021-11-03
- 2021
- Engelska.
-
Ingår i: ACS Omega. - : American Chemical Society (ACS). - 2470-1343. ; 6:45, s. 30362-30370
- Relaterad länk:
-
https://doi.org/10.1...
-
visa fler...
-
https://pubs.acs.org...
-
https://urn.kb.se/re...
-
https://doi.org/10.1...
-
visa färre...
Abstract
Ämnesord
Stäng
- Using first-principles calculations, we report on the structural and electronic properties of bilayer hexagonal boron nitride (h-BN), incorporating hydrogen (H-2) molecules inside the cavity for potential H-2-storage applications. Decrease in binding energies and desorption temperatures with an accompanying increase in the weight percentage (upto 4%) by increasing the H-2 molecular concentration hints at the potential applicability of this study. Moreover, we highlight the role of different density functionals in understanding the decreasing energy gaps and effective carrier masses and the underlying phenomenon for molecular adsorption. Furthermore, energy barriers involving H-2 diffusion across minimum-energy sites are also discussed. Our findings provide significant insights into the potential of using bilayer h-BN in hydrogen-based energy-storage applications.
Ämnesord
- NATURVETENSKAP -- Kemi -- Materialkemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Materials Chemistry (hsv//eng)
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
Nyckelord
- Condensed Matter Physics
- Kondenserade materians fysik
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
Hitta via bibliotek
Till lärosätets databas