دراسة حسابية لتأثير الليثيوم الممتز على سعة خزن الهيدروجين في الحالة الصلبة على الغرافين النقي و المطعم بالبورون
Other Title(s)
Computational study of the effect of adsorbed lithium on solid state hydrogen storage capacity of pristine and boron doped graphene
Joint Authors
سفيان محمد نايف
عيسى زين العابدين حسن
Source
مجلة جامعة كركوك-الدراسات العلمية
Issue
Vol. 15, Issue 4 (31 Dec. 2020), pp.19-41, 23 p.
Publisher
Kirkuk University College of Science
Publication Date
2020-12-31
Country of Publication
Iraq
No. of Pages
23
Main Subjects
Topics
Abstract EN
Hydrogen is considered one of the most promising source of clean and renewable energy as an alternative for environment polluting fossil fuel resources.
The safe and reasonable volumetric density storage represent the main problem facing the hydrogen technology.
Most of the research nowadays are focusing on development of new technologies for solid state storage of hydrogen.
At the present study, The adsorption of hydrogen molecule (H2) has been studied on the supercell (3 x 3 x 1) of pure graphene and doped graphene with boron atom and adsorbed with lithium atom by first principle calculations with DFT method.
We choice local density approximation (LDA) To describe the exchange-correlation energy between the interacting electrons and the basis set (Double Numerical Plus polarization DNP), the regions of a Brillion zone are set to (2 x 2 x 1).
The binding energy of hydrogen molecules adsorbed on the surface of graphene adsorbed by the lithium atom was between (0.2-0.4 eV) and with a storage ratio (6.74 wt.
% ), Which meets the gravitational capacity standard specified by the energy department, And the binding energy of hydrogen molecules adsorbed on the surface of graphene adsorbed by the lithium atom and doped with the boron atom was between (0.23-0.32 eV) and with a storage ratio (6.67 wt.
% ), Thus meeting the standard for the final mass capacity (6.5 wt.
% ) Specified by the Department of Energy.
We conclude that the doping of the boron atom into one of the six graphene rings in the large unit cell (3 × 3 × 1) played a major role in increasing the stability of the graphene surface and reduce the binding energy that contributes to reducing the temperature of the hydrogen desorption process.
American Psychological Association (APA)
عيسى زين العابدين حسن وسفيان محمد نايف. 2020. دراسة حسابية لتأثير الليثيوم الممتز على سعة خزن الهيدروجين في الحالة الصلبة على الغرافين النقي و المطعم بالبورون. مجلة جامعة كركوك-الدراسات العلمية،مج. 15، ع. 4، ص ص. 19-41.
https://search.emarefa.net/detail/BIM-1036957
Modern Language Association (MLA)
عيسى زين العابدين حسن وسفيان محمد نايف. دراسة حسابية لتأثير الليثيوم الممتز على سعة خزن الهيدروجين في الحالة الصلبة على الغرافين النقي و المطعم بالبورون. مجلة جامعة كركوك-الدراسات العلمية مج. 15، ع. 4 (كانون الأول 2020)، ص ص. 19-41.
https://search.emarefa.net/detail/BIM-1036957
American Medical Association (AMA)
عيسى زين العابدين حسن وسفيان محمد نايف. دراسة حسابية لتأثير الليثيوم الممتز على سعة خزن الهيدروجين في الحالة الصلبة على الغرافين النقي و المطعم بالبورون. مجلة جامعة كركوك-الدراسات العلمية. 2020. مج. 15، ع. 4، ص ص. 19-41.
https://search.emarefa.net/detail/BIM-1036957
Data Type
Journal Articles
Language
Arabic
Notes
-
Record ID
BIM-1036957