Scandium Decoration of Boron Doped Porous Graphene for High-Capacity Hydrogen Storage
نویسندگان
چکیده
منابع مشابه
Sc-Decorated Porous Graphene for High-Capacity Hydrogen Storage: First-Principles Calculations
The generalized gradient approximation (GGA) function based on density functional theory is adopted to investigate the optimized geometrical structure, electron structure and hydrogen storage performance of Sc modified porous graphene (PG). It is found that the carbon ring center is the most stable adsorbed position for a single Sc atom on PG, and the maximum number of adsorbed H₂ molecules is ...
متن کاملHydrogen adsorption on nitrogen and boron doped graphene.
Hydrogen adsorption on boron and nitrogen doped graphene is investigated in detail by means of first-principles calculations. A comprehensive study is performed of the structural, electronic, and magnetic properties of chemisorbed hydrogen atoms and atom pairs near the dopant sites. The main effect of the substitutional atoms is charge doping which is found to greatly affect the adsorption proc...
متن کاملBoron doped graphene nanoribbons
Submitted for the MAR07 Meeting of The American Physical Society Boron doped graphene nanoribbons THIAGO MARTINS, Instituto de Fisica Universidade de Sao Paulo, HIROKI MIWA, Instituto de Fisica, Universidade Federal de Uberlandia, ANTONIO J.R. DA SILVA, A. FAZZIO, Instituto de Fisica Universidade de Sao Paulo — We will present a detailed study of the electronic, magnetic and transport propertie...
متن کاملA First Principles study on Boron-doped Graphene decorated by Ni-Ti-Mg atoms for Enhanced Hydrogen Storage Performance
We proposed a new solid state material for hydrogen storage, which consists of a combination of both transition and alkaline earth metal atoms decorating a boron-doped graphene surface. Hydrogen adsorption and desorption on this material was investigated using density functional theory calculations. We find that the diffusion barriers for H atom migration and desorption energies are lower than ...
متن کاملIncorporating magnesium and calcium cations in porous organic frameworks for high-capacity hydrogen storage.
We propose incorporating a bi-functional group consisting of magnesium or calcium cations and a 1,2,4,5-benzenetetroxide anion (C6H2O4(4-)) in porous materials to enhance the hydrogen storage capacity. The C6H2O4M2 bifunctional group is highly stable and polarized, and each group provides 18 (M = Mg) or 22 (M = Ca) binding sites for hydrogen molecules with an average binding energy of ca. 10 kJ...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Molecules
سال: 2019
ISSN: 1420-3049
DOI: 10.3390/molecules24132382