Surface interaction of H2S, SO2, and SO3 on fullerene-like gallium nitride (GaN) nanostructure semiconductor

被引：17

作者：

Salimifard, M. ^{[1
]}

Rad, A. Shokuhi ^{[2
]}

Mahanpoor, K. ^{[1
]}

机构：

[1] Islamic Azad Univ, Dept Chem, Arak Branch, Arak, Iran

[2] Islamic Azad Univ, Dept Chem Engn, Qaemshahr Branch, Qaemshahr, Iran

来源：

SOLID STATE COMMUNICATIONS | 2017年 / 265卷

关键词：

Semiconductor; Zero dimensional nano-structure; Surface interaction; DOPED GRAPHENE; ADSORPTION; DFT; AL; CLUSTER; DECORATION; STABILITY; NANOTUBES; MOLECULES; SENSOR;

D O I：

10.1016/j.ssc.2017.07.018

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Density functional theory (DFT) using MPW1PW91 and B3LYP hybrid functionals was utilized for quantum-based investigations of three major sulfur compounds (H2S, SO2, and SO3) adsorption onto fullerene-like Ga12N12 nanocluster. All chemicals showed high chemisorption with the order of SO3 > SO2 > > H2S. Results of charge analysis showed that during adsorption, transfer of charge is from H2S to nanocluster while reverse direction of charge transfer is found for SO2 and SO3 molecules. Partial dissociation is found for adsorbates especially for SO2 and SO3 molecules. Results of thermochemistry analysis show negative values for enthalpy and Gibbs free energy of adsorption, confirming exothermic spontaneous process. Analysis of frontier molecular orbital (FMO) showed important role of orbital hybridizing towards formation of new bonds upon adsorption. As a result, we introduce Ga12N12 nanocluster as a strong adsorbent for sulfur compounds.

引用

页码：6 / 11

页数：6

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