Potential use of some metal clusters as hydrogen storage materials--a conceptual DFT approach.
Structure, stability and reactivity of several metal clusters with or without hydrogen doping were studied using standard ab initio and density functional theory (DFT) calculations. Conceptual DFT-based reactivity descriptors and the associated electronic structure principles lend additional support towards understanding the stability of metal clusters upon hydrogen doping. Related aromaticity was analyzed through nucleus-independent chemical shift values. Site selectivity towards electrophilic and nucleophilic attacks were analyzed in terms of the corresponding local reactivity descriptors. Most of the metal clusters have the capacity to trap hydrogen molecules.
Giri
Santanab
S
Department of Chemistry and Center for Theoretical Studies, Indian Institute of Technology, Kharagpur, Kharagpur 721302, India.
Chakraborty
Arindam
A
Chattaraj
Pratim Kumar
PK
D003198:Computer Simulation; D006859:Hydrogen / Q000737:chemistry* / Q000378:metabolism*; D008670:Metals / Q000737:chemistry*; D008956:Models, Chemical
D008670:Metals; D006859:Hydrogen