본문 바로가기
  • Home
Basic Search

Effect of Pt clusters on hydrogen adsorption behaviors of cup-stacked carbon nanotubes: a DFT study

  • Carbon Letters
  • Abbr : Carbon Lett.
  • 2024, 34(6), pp.1593-1608
  • DOI : 10.1007/s42823-024-00707-3
  • Publisher : Korean Carbon Society
  • Research Area : Natural Science > Natural Science General > Other Natural Sciences General
  • Received : September 16, 2023
  • Accepted : February 20, 2024
  • Published : July 1, 2024

Patrick Joselene Suzan Jennifer 1,  Subrayapillai Ramakrishna Niranjana 2,  Sankar Muthupandi 1,  Ayyar Dinesh 3,  Joseph Madhavan 1,  Moses Victor Antony Raj 4,  Ammavasi Malarkodi 5,  Ayyar Manikandan 6

1Department of Physics Loyola College
2Department of Physics, Panimalar Engineering College
3Affiliated to the University of Madras
4Loyola Institute of Frontier Energy
5Tamil Nadu State Council for Science and Technology (TNSCST)
6Department of Chemistry, Karpagam Academy of Higher Education

Accredited

ABSTRACT

In this paper, the formation and characterization of Pt2, Pt3 as well as Pt4 atomic clusters in cup-stacked carbon nanotubes (CSCNTs) are evaluated by DFT to examine the adsorption capacity under the clusters. The results show that the Pt clusters move toward the bottom edge or form rings in the optimized stable structure. Pt far from the carbon substrate possesses more active electrons and adsorption advantages. The three clusters can adsorb up to 17, 18, and 16 hydrogen molecules. Loading metal clusters at the bottom edge maintains a relatively good adsorption property despite the low binding energy through comparative studies. The adsorption capacity does not increase with the number of Pt for metal aggregation reducing the hydrogen adsorption area thus impacting the hydrogen storage ability and the aggregation phenomenon limiting the action of Pt metal. During adsorption, chemisorption occurs only in the Pt2 cluster, while multiple hydrogen molecules achieve physiochemical adsorption in the Pt3 and Pt4 clusters. Compared with the atomic loading of the dispersion system in equal quantities, the dispersion system features higher molecular stability and can significantly reduce the energy of the carbon substrates, providing more sites for hydrogen adsorption in space.

Statistics

  • 111 Viewed
  • 0 Downloaded

Tools

Issue List

Citation status

* References for papers published after 2023 are currently being built.

Basic Search Advanced Search