Density functional studies on the conversion of hydrogen cyanide to vinyl isocyanide using carbon-supported platinum catalysts

被引：3

作者：

Gangwar, Peaush ^{[1
]}

Tiwari, Mohan ^{[1
]}

Narwal, Ankita ^{[1
]}

Ramachandran, C. N. ^{[1
]}

机构：

[1] Indian Inst Technol Roorkee, Dept Chem, Roorkee 247667, Uttarakhand, India

来源：

COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2021年 / 1205卷

关键词：

OXYGEN REDUCTION REACTION; N N=3-10 CLUSTERS; CO OXIDATION; ACETYLENE HYDROCHLORINATION; GOLD CATALYSIS; DFT; NANOPARTICLES; NANOCLUSTERS; ENERGY; SIZE;

D O I：

10.1016/j.comptc.2021.113442

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The formation of the industrially important vinyl isocyanide (H2C-CHNC) from acetylene and the hazardous hydrogen cyanide is investigated over Pt-3 cluster in its free and carbon-supported forms using density functional method. The reaction initiates with the activation of acetylene over the platinum cluster followed by its interaction with hydrogen cyanide leading to the product. The energy barrier for the reaction is found to be considerably less for the carbon-supported Pt-3 cluster compared to bare Pt-3. The studies are also performed for the system in which the platinum atoms are dispersed over the carbon support that has more reaction sites.

引用

页数：7

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