Adsorption of methyl isocyanate on M4 (M=Fe, Ni, and Cu) cluster-decorated graphene and vacancy graphene: a DFT-D2 study

被引：17

作者：

Jogender ^{[1
]}

Mandeep ^{[1
]}

Badhani, Bharti ^{[1
]}

Kakkar, Rita ^{[1
]}

机构：

[1] Univ Delhi, Dept Chem, Computat Chem Lab, Delhi 110007, India

来源：

STRUCTURAL CHEMISTRY | 2020年 / 31卷 / 05期

关键词：

Methyl isocyanate; Graphene; M-4-decorated graphene; M-4-decorated vacancy graphene; Adsorption; Density functional theory; METAL-DOPED GRAPHENE; HYDROGEN STORAGE; 1ST-PRINCIPLES; SOLIDS;

D O I：

10.1007/s11224-020-01552-6

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Adsorption of a toxic gas, methyl isocyanate (MIC), has been studied on different metal (Fe, Ni, and Cu) cluster-decorated graphene and vacancy graphene. The binding of M-4 clusters on vacancy graphene surfaces is higher than on pristine graphene. The magnetic properties of all surfaces have also been studied. MIC is weakly adsorbed on graphene and vacancy graphene, but chemisorbed when graphene surfaces are decorated with metal clusters, with high adsorption energy and large Hirshfeld charge transfer. To further investigate the adsorption, electron density difference, density of states (DOS), and partial density of states (PDOS) before and after adsorption were plotted. The band gap of all the surfaces before and after adsorption of methyl isocyanate has also been calculated.

引用

页码：1983 / 1997

页数：15

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