TY - JOUR
T1 - Hydrogen Storage Efficiency of Ag (I)/Au (I) Decorated Five-Member Aromatic Heterocyclic (AH) Compounds
T2 - A Theoretical Investigation
AU - Bag, Abhishek
AU - Sinha, Swapan
AU - Das, Himadri Sekhar
AU - Giri, Santanab
AU - Chandra De, Gobinda
AU - Maity, Sibaprasad
AU - Xu, Ben Bin
AU - Guo, Zhanhu
AU - Ganguly, Jhuma
AU - Roymahapatra, Gourisankar
PY - 2024/4
Y1 - 2024/4
N2 - 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.
AB - 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.
KW - Ag(I)/Au(I)-AH complex
KW - AH (Aromatic heterocyclic compound)
KW - five-membered AH
KW - Hydrogen adsorption
UR - http://www.scopus.com/inward/record.url?scp=85194940390&partnerID=8YFLogxK
U2 - 10.30919/es1062
DO - 10.30919/es1062
M3 - Article
AN - SCOPUS:85194940390
SN - 2576-988X
VL - 28
SP - 1
EP - 15
JO - Engineered Science
JF - Engineered Science
M1 - 1062
ER -