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

Abstract

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];  [1];  [2];  [3]
  1. Condensed Matter Theory Group, Department of Physics and Astronomy, Box 516, Uppsala University, SE-751 20 Uppsala (Sweden)
  2. Institute of Nano Science and Technology, Habitat Centre, Phase-10, Sector-64, Mohali 160 062, Punjab (India)
  3. 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
Journal Name:
Applied Physics Letters
Additional Journal Information:
Journal Volume: 105; Journal Issue: 12; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0003-6951
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

Citation Formats

Hussain, Tanveer, Ahuja, Rajeev, Applied Materials Physics, Department of Materials and Engineering, Royal Institute of Technology, Chakraborty, Sudip, De Sarkar, Abir, and Johansson, Börje. Enhancement of energy storage capacity of Mg functionalized silicene and silicane under external strain. United States: N. p., 2014. Web. doi:10.1063/1.4896503.
Hussain, Tanveer, Ahuja, Rajeev, Applied Materials Physics, Department of Materials and Engineering, Royal Institute of Technology, Chakraborty, Sudip, De Sarkar, Abir, & Johansson, Börje. Enhancement of energy storage capacity of Mg functionalized silicene and silicane under external strain. United States. https://doi.org/10.1063/1.4896503
Hussain, Tanveer, Ahuja, Rajeev, Applied Materials Physics, Department of Materials and Engineering, Royal Institute of Technology, Chakraborty, Sudip, De Sarkar, Abir, and Johansson, Börje. 2014. "Enhancement of energy storage capacity of Mg functionalized silicene and silicane under external strain". United States. https://doi.org/10.1063/1.4896503.
@article{osti_22350771,
title = {Enhancement of energy storage capacity of Mg functionalized silicene and silicane under external strain},
author = {Hussain, Tanveer and Ahuja, Rajeev and Applied Materials Physics, Department of Materials and Engineering, Royal Institute of Technology and Chakraborty, Sudip and De Sarkar, Abir and Johansson, Börje},
abstractNote = {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.},
doi = {10.1063/1.4896503},
url = {https://www.osti.gov/biblio/22350771}, journal = {Applied Physics Letters},
issn = {0003-6951},
number = 12,
volume = 105,
place = {United States},
year = {Mon Sep 22 00:00:00 EDT 2014},
month = {Mon Sep 22 00:00:00 EDT 2014}
}