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DOI: 10.1088/2053-1591/ab0294
WOS记录号: WOS:000458062200007
论文题名:
First principles study of H-2 adsorption on Ni-decorated silicene
作者: Rojas, Kurt Irvin M.1; Villagracia, Al Rey C.1,2; Narido, Shaira C.1; Moreno, Joaquin Lorenzo, V1,2; Arboleda, Nelson B., Jr.1,2,3
通讯作者: Rojas, Kurt Irvin M.
刊名: MATERIALS RESEARCH EXPRESS
ISSN: 2053-1591
出版年: 2019
卷: 6, 期:5
语种: 英语
英文关键词: silicene ; density functional theory ; physisorption ; Kubas interaction ; H-2 storage
WOS关键词: HYDROGEN STORAGE CAPACITY ; ENERGY CARRIER ; DISSOCIATIVE ADSORPTION ; CLIMATE-CHANGE ; AB-INITIO ; GRAPHENE ; DEFECTS ; METALS ; CARBON ; ELECTRICITY
WOS学科分类: Materials Science, Multidisciplinary
WOS研究方向: Materials Science
英文摘要:

First principles density functional theory calculations were performed to investigate the interaction of hydrogen molecule on Ni-decorated silicene. Ni was found to be stable on the hollow site of silicene as an isolated decoration. The decoration did not change the electronic property of the material. The H-H bond length has increased during its adsorption on Ni-decorated silicene. The H-2 was sufficiently bonded to the material with adsorption energy of 0.4393 eV. Both the bond length elongation and the sufficient bond energy indicate that the phenomenon is of a Kubas interaction. Furthermore, the charge analysis shows that H-2 was an electron donor for the interaction which is another property of a Kubas interaction. For H-2 storage application, the initial hydrogen adsorption energy was enough and within the optimal adsorption energy range.


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资源类型: 期刊论文
标识符: http://119.78.100.158/handle/2HF3EXSE/137934
Appears in Collections:过去全球变化的重建

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作者单位: 1.De La Salle Univ, Phys Dept, Taft Ave, Manila 1004, Philippines
2.CENSER, ANIMoS Res Unit, Taft Ave, Manila 1004, Philippines
3.DLSU Sci & Technol Complex, Binan, Laguna, Philippines

Recommended Citation:
Rojas, Kurt Irvin M.,Villagracia, Al Rey C.,Narido, Shaira C.,et al. First principles study of H-2 adsorption on Ni-decorated silicene[J]. MATERIALS RESEARCH EXPRESS,2019-01-01,6(5)
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