Density Functional Theory Study Of Graphene metal Oxide Composites For Hydrogen Storage
Ali Gamal Elsayed Abdel-Rahman;
Abstract
Hydrogen storage with high gravimetric density (GD) and volumetric density (V D) is a contemporary challenge in utilizing hydrogen energy. Nano-particles are ultimate suitable candidates for this purpose because of the large surface area which serves in storing hydrogen with high ca-pacity. Accumulation of these nano-particles is a common problem in nano-catalysis, nano-electronics and hydrogen storage.
Based upon its unique properties, graphene serves as a miraculous mate-rial with significant potential as a template to prevent the accumulation of nano particles.
In this work, nitrogen-doped-graphene is employed in order to prevent the accumulation of the small NiO clusters. Two types of NiO clusters are examined; namely, [NiO]2 and [NiO]3. The two clusters exhibited con-siderable ability to store hydrogen; [NiO]2 can store upto 6H2 molecules with average absorption energy of 0.27 eV, whileas [NiO]3 can store upto 3H2 molecules with average absorption energy of 0.45 eV. The obtained calculated results indicated that though the number of hydrogen molecules stored on [NiO]3 clusters is one-half the value for [NiO]2, yet the adsorption energy is 1.7 times greater. The charge transfer is reck-oned to be the governing mechanism underlying this increase.
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Based upon its unique properties, graphene serves as a miraculous mate-rial with significant potential as a template to prevent the accumulation of nano particles.
In this work, nitrogen-doped-graphene is employed in order to prevent the accumulation of the small NiO clusters. Two types of NiO clusters are examined; namely, [NiO]2 and [NiO]3. The two clusters exhibited con-siderable ability to store hydrogen; [NiO]2 can store upto 6H2 molecules with average absorption energy of 0.27 eV, whileas [NiO]3 can store upto 3H2 molecules with average absorption energy of 0.45 eV. The obtained calculated results indicated that though the number of hydrogen molecules stored on [NiO]3 clusters is one-half the value for [NiO]2, yet the adsorption energy is 1.7 times greater. The charge transfer is reck-oned to be the governing mechanism underlying this increase.
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Other data
| Title | Density Functional Theory Study Of Graphene metal Oxide Composites For Hydrogen Storage | Other Titles | استخدام نظرية دالة الكثافة لدراسة مركبات )الجرافين-أكاسيد معدنية( لتخزين الهيدروجين | Authors | Ali Gamal Elsayed Abdel-Rahman | Issue Date | 2017 |
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