Hydrogen Storage Efficiency of Ag (I)/Au (I) Decorated Five-Member Aromatic Heterocyclic (AH) Compounds: A Theoretical Investigation

Abhishek Bag, Swapan Sinha, Himadri Sekhar Das, Santanab Giri, Gobinda Chandra De, Sibaprasad Maity, Ben Bin Xu, Zhanhu Guo, Jhuma Ganguly, Gourisankar Roymahapatra*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

6 Citations (Scopus)
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Abstract

The hydrogen (H2) economy has long faced significant challenges in the areas of production, storage, and application. Extensive research efforts have been directed towards finding effective solutions. Among the various storage options, solid-state hydrogen storage has emerged as a promising alternative. In this study, we conduct a theoretical investigation on the efficiency of H2 trapping in Ag(I)/Au(I)-decorated five-member aromatic heterocyclic (AH) rings. We analyze the aromaticity of the metal-decorated ring and the H2-trapped metal-decorated ring using the nuclear independent chemical shift (NICS) value, to study the stability of the aromatic system. Our findings also demonstrate that these systems are capable of trapping up to five molecules of H2 in a quasi-sorption manner. Furthermore, we investigate the spontaneity of H2 adsorption in Ag(I)/Au(I)-decorated systems by examining the Gibbs free energy change. To understand the bonding nature, we perform an analysis using the electron localization function (ELF) and non-covalent interaction (NCI) analysis, which reveal the bonding nature of our modeled systems. It has shown the gravimetric wt% values ranging from 3.66 to 5.45. Additionally, the partial density of states (PDOS) technique is employed to identify the contributions of H2, decorated metal, and the five-member AH system towards the frontier molecular orbitals of the complexes. Also, ADMP calculation indicates their stability near room temperature.

Original languageEnglish
Article number1062
Pages (from-to)1-15
Number of pages15
JournalEngineered Science
Volume28
Early online date19 Dec 2023
DOIs
Publication statusPublished - Apr 2024

Keywords

  • Ag(I)/Au(I)-AH complex
  • AH (Aromatic heterocyclic compound)
  • five-membered AH
  • Hydrogen adsorption

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