Molecular Adsorption of Silane on Ge, Ga and Al-doped CNT Structures: A Density Functional Theory Study

被引：3
作者：
Baydir, Enver [1 ]
Altun, Aycan [1 ]
Fellah, M. Ferdi [1 ]
机构：
[1] Bursa Tech Univ, Fac Engn & Nat Sci, Dept Chem Engn, TR-16310 Bursa, Turkey
来源：
PROTECTION OF METALS AND PHYSICAL CHEMISTRY OF SURFACES | 2022年 / 58卷 / 05期
关键词：
silane; CNT; DFT; adsorption; sensor; CHEMICAL-VAPOR-DEPOSITION; WALL CARBON NANOTUBE; DISSOCIATIVE ADSORPTION; INFRARED-SPECTROSCOPY; AB-INITIO; SIH4; DECOMPOSITION; TEMPERATURE; REACTIVITY; TOXICITY;
D O I：
10.1134/S2070205122050033
中图分类号：
TF [冶金工业];
学科分类号：
0806 ;
摘要：
The adsorption of silane molecule on the pristine CNT structure and metal-doped (Ge, Ga and Al) CNT (4,0) structure were investigated by DFT (density functional theory). Adsorption enthalpy, energy, chemical potential, chemical hardness values and electronic properties of CNT structures were obtained and reported. All metal-doped CNT structures gave more negative adsorption energy values for silane adsorption compared to the pristine CNT structure. The adsorption enthalpy energy value for silane adsorption on Ga doped CNT was calculated as -31 kJ/mol. In other words, the Ga-doped CNT structure may be a suitable material for silane adsorption with high adsorption energy change as a negative value. It was also investigated whether metal-doped and pristine CNT structures act as sensors for silane. In this study, metal-doped CNT structures examined show high adsorption properties but not sensor properties.
引用
收藏
页码：949 / 958
页数：10
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