Hydrogen adsorption and storage of Ca-decorated graphene with topological defects: A first-principles study[J] . Ling Ma,Jian-Min Zhang,Ke-Wei Xu,Vincent Ji. Physica; E: Low-dimensional Systems and Nanostructures . 2014L. Ma, J.-M. Zhang, K.-W. Xu, V. Ji, Hydrogen adsorption and ...
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-...
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 ...
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 ...
Calculated barrier and adsorption energies for this dissociation process are about +18.9 and 1.9kcal/mol. We predict that each nitrogen atom in an AlN sheet can adsorb two hydrogen molecules on opposite sides of the sheet, and thus the gravimetric density for hydrogen storage on AlN sheet is ...
First-principles calculations within the density functional theory (DFT) have been carried out to study the interaction of hydrogen atom with transition me... ZW Wang,XJ Guo,Y Wei,... - 《Advanced Materials Research》 被引量: 1发表: 2014年 First-principle study of adsorption of hydrogen on...
The hydrogen storage properties of pristineβ12-borophene and Li-decoratedβ12-borophene are systemically investigated by means of first-principles calculations based on density functional theory. The adsorption sites, adsorption energies, electronic structures, and hydrogen storage performance of pristineβ12...
Carbon Nanomaterials, Relevance to Solving the Hydrogen Storage Problem for analysis of the adsorption, absorption, diffusion, TPD and other experimental data and comparing the analytical results with first-principle calculations. ... Nechaev,S Yuriy - 《Journal of Nano Research》 被引量: 5发表: 20...
By using first principle calculations, a simple model of salinity sensor based on graphene electrode is constructed and its electron transport property is ... F Jiang,B Hu,W Jia,... - 《Journal of Nanomaterials》 被引量: 0发表: 2021年 First-Principle Study of Sulfur Adsorption on Ir(100)...
First Principle Study of the Physical Properties of Platinum (Pt) Decorated Graphene and NH2 Doped Pt-decorated Graphene; Effect on Hydrogen Storage. American Journal of Nanomaterials. 2019; 7(1):30-38. doi: 10.12691/ajn-7-1-4AbstractWe conducted theoretical investigation of the structural and ...