Theoretical Study on the Catalysis Effect of Platinum Cluster during Carbon Monoxide Polymer Growth. Issue 6 (27th February 2017)

• Record Type: Journal Article
• Authors: Yang, Yongpeng; Cheng, Ping; Huang, Shiping
• Is Part Of: ChemistrySelect. Volume 2:Issue 6(2017)
• Page Start: 2150
• Page End: 2158
• Publication Date: 2017-02-27
• Subjects: Carbon monoxide -- cluster -- DFT -- Infrared spectrum -- Platinum Reaction mechanisms -- Polymerization; Chemistry -- Periodicals; 540.5
• DOI: 10.1002/slct.201601699
• Languages: English
• ISSNs: 2365-6549

Abstract

Abstract: The polymerization of carbon monoxide on Pt55 cluster has been studied using density functional theory. Firstly, some randomly generated oxocarbons, ranging from C2 species to C9 species, are obtained on the Pt cluster at high CO coverage. The high stability of those adsorbed oxocarbons is demonstrated by ab initio molecular dynamics simulations, and the high CO coverage can hinder the decomposition of oxocarbons especially for C2 O2 . By comparing the favorite structures of C4 O4, C5 O5 and C6 O6 before and after adsorbed on the Pt cluster, it is found that all the oxocarbons preferred to be linear rather than cyclic or lactone‐like when adsorbed on the Pt cluster because of the stronger interaction between linear oxocarbons and Pt surface. Several different mechanisms of oxocarbon growth are also investigated, and we find that small oxocarbons prefer to couple with co‐adsorbed CO to form larger oxocarbons with overcoming an energy barrier of ∼ 1 eV. The high stability and low energy barrier of oxocarbon growth indicate the utilization of Pt cluster can significantly overcome the drawbacks of CO polymerization in diamond anvil cell: extreme condition and very low yield. Abstract : The stabilities and growth mechanisms of CO polymers on platinum cluster were investigated through a density functional study.