skip to main content

Title: Enhancement of energy storage capacity of Mg functionalized silicene and silicane under external strain

The electronic structure, stability, and hydrogen storage capacity of strain induced Mg functionalized silicene (SiMg) and silicane (SiHMg) monolayers have been studied by means of van der Waals induced first principles calculations. A drastic increase in the binding energy of Mg adatoms on both the monolayers under the biaxial symmetric strain of 10% ensures the uniform distribution of dopants over the substrates. A significant positive charge on each Mg accumulates a maximum of six H{sub 2} molecules with H{sub 2} storage capacity of 8.10% and 7.95% in case of SiMg and SiHMg, respectively. The average adsorption energy for H{sub 2} molecules has been found ideal for practical H{sub 2} storage materials.
Authors:
;  [1] ;  [2] ;  [1] ;  [3] ;  [4]
  1. Condensed Matter Theory Group, Department of Physics and Astronomy, Box 516, Uppsala University, SE-751 20 Uppsala (Sweden)
  2. (KTH), SE-100 44 Stockholm (Sweden)
  3. Institute of Nano Science and Technology, Habitat Centre, Phase-10, Sector-64, Mohali 160 062, Punjab (India)
  4. Applied Materials Physics, Department of Materials and Engineering, Royal Institute of Technology (KTH), SE-100 44 Stockholm (Sweden)
Publication Date:
OSTI Identifier:
22350771
Resource Type:
Journal Article
Resource Relation:
Journal Name: Applied Physics Letters; Journal Volume: 105; Journal Issue: 12; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ADSORPTION; BINDING ENERGY; CAPACITY; DISTRIBUTION; DOPED MATERIALS; ELECTRONIC STRUCTURE; ENERGY STORAGE; HYDROGEN COMPOUNDS; HYDROGEN STORAGE; MAGNESIUM COMPOUNDS; MOLECULES; SILICON COMPOUNDS; STABILITY; STRAINS; SUBSTRATES; SYMMETRY; VAN DER WAALS FORCES