Hydrogen adsorption and storage performance of Ca-decorated boron nitride nanotubes (BNNTs) with vacancy defects are investigated theoretically using the first-principle calculation. Three types of experimentall
First-principles calculationHydrogen storage on the Ca-decorated defective boron nitride nanosheets (BNNSs) is investigated by first-principle calculation based on density functional theory. Four types of experimentally available defects, B vacancy (VB), N vacancy (VN), Stone-Wales defect (SW) and ...
A first-principle study of calcium-decorated BC2N sheet doped by boron or carbon for high hydrogen storage. Int J Hydrogen Energy 39, 9307–9320 (2014). 13. Reyhani, A. et al. H-2 adsorption mechanism in Mg modified multi-walled carbon nanotubes for hydrogen storage. Int J Hydrogen ...
E. et al. Ambient-temperature hydrogen storage via vanadium(ii)–dihydrogen complexation in a metal–organic framework. J. Am. Chem. Soc. 143, 6248–6256 (2021). Article CAS PubMed Google Scholar Jaramillo, D. E. et al. Selective nitrogen adsorption via backbonding in a metal–organic ...
Available: https://www.energy.gov/eere/fuelcells/materials-based-hydrogen-storage Du A, Zhu Z, Smith SC (2010) Multifunctional porous graphene for nanoelectronics and hydrogen storage: new properties revealed by first principle calculations. J Am Chem Soc 132(9):2876–2877. https://doi.org/...
First Principle Study of the Physical Properties of Platinum (Pt) Decorated Graphene and NH2 Doped Pt-decorated Graphene; Effect on Hydrogen Storage El Hadji Oumar Gueye1,,Abdoulaye Ndiaye Dione1,Allé Dioum1,Baye Modou Ndiaye1,Papa Douta Tall1andAboubaker Chédikh Beye1 ...
Hydrogenadsorptionandstorageoncalcium-decoratedBC 2 NsheetsdopedbyBoronor Carbonwereinvestigatedusingthefirst-principlescalculations.Unliketheweakbond betweenCaatomsandpristineBC 2 N,dopingboronorcarbonatomsonBC 2 Nsheetcan significantlystrengthentheCaatomsontheBC ...
first-principle calculations, and Monte Carlo Simulations, etc. Pristine graphene has poor hydrogen storage characteristics, and addition of dopants like boron and nitrogen or decoration by transition metals significantly improves the performance. In addition, graphene allows the tuning of surface curvature...
It is possible to estimate the location of hydrogen adsorption in a material by computing its electronic structure, band structure, electron density, and lattice vibration. This information is then used to compute the hypothetical new hydrogen storage material. Finally, the direction of first-...
www.nature.com/scientificreports OPEN Scandium and Titanium Containing Single-Walled Carbon Nanotubes for Hydrogen Storage: a received: 16 November 2015 Thermodynamic and First Principleaccepted:18May2016 CalculationPublished: 15 June 2016 Michael Mananghaya1,2,3, Dennis Yu1, Gil Nonato Santos...