• 文献标题:   DFT study on ammonium perchlorate bond activation by Pt clusters supported by carbon nanotubes and graphene
  • 文献类型:   Article
  • 作  者:   HOSSEINI SG, ZANGHENEHNEJAD MH
  • 作者关键词:   theoretical chemistry, density functional calculation, ammonium perchlorate, platinum cluster, carbon nanotube, graphene, transition metal
  • 出版物名称:   INDIAN JOURNAL OF CHEMISTRY SECTION AINORGANIC BIOINORGANIC PHYSICAL THEORETICAL ANALYTICAL CHEMISTRY
  • ISSN:   0376-4710 EI 0975-0975
  • 通讯作者地址:   MalekAshtar Univ Technol
  • 被引频次:   0
  • DOI:  
  • 出版年:   2018

▎ 摘  要

Activation of the NH bond of ammonium perchlorate is a vital channel for thermal decomposition mechanism. The N-(H) ond breaking on Pt-4 clusters supported by carbon nanotubes and graphene has been investigated by the density functional theory method. In this study, comparison of (10-10), (8-8), (10-0) and (5-5) carbon nanotube models in zigzag and armchair forms is presented. The results show that opportune selection of size and chirality of carbon nanotubes supports can provide stable support for Pt clusters and improve their catalytic activity.