A comparative computational study on hydrogen adsorption on the Ag+, Cu+, Mg2+, Cd2+, and Zn2+ cationic sites in zeolites

2016 ◽  
Vol 18 (18) ◽  
pp. 12592-12603 ◽  
Author(s):  
Paweł Kozyra ◽  
Witold Piskorz
Keyword(s):  
Hydrogen Adsorption ◽  
Computational Study ◽  
Antibonding Orbital ◽  
Oxygen Framework

Three essential factors have been identified (i–iii) for the interaction between H2 and Ag+, Cu+, Mg2+, Cd2+, and Zn2+ sites in zeolites: (i) donation from σH2 to the cation, (ii) π-backdonation from the cation to antibonding orbital of the molecule, and (iii) the interaction between H2 and oxygen framework which is crucial for H2 dissociation on Zn2+ sites.

Preferred Hydrogen Adsorption Sites in Various MOFs-A Comparative Computational Study

ChemPhysChem ◽  
2009 ◽  
Vol 10 (15) ◽  
pp. 2647-2657 ◽  
Author(s):  
Michael Fischer ◽  
Frank Hoffmann ◽  
Michael Fröba
Keyword(s):  
Hydrogen Adsorption ◽  
Computational Study ◽  
Adsorption Sites

Lithium Decorated Borane Clusters (BnHnLi6, n=5-7) as Promising Materials for Hydrogen Storage: A Computational Study

2021 ◽  
Author(s):  
Shakti S Ray ◽  
Sridhar Sahu
Keyword(s):  
Hydrogen Storage ◽  
Density Functional ◽  
Hydrogen Adsorption ◽  
Computational Study ◽  
Density Functional Theory Calculations ◽  
Md Simulations ◽  
Department Of Energy ◽  
Hydrogen Molecules ◽  
The Stability ◽  
Almost All

Abstract In this study, we have investigated the hydrogen adsorption potential of lithium decorated borane clusters (BnHnLi6, n = 5–7) using density functional theory calculations. The principle of maximum hardness and minimum electrophilicity confirmed the stability of the hydrogen adsorbed complexes. The outcomes of the study reveals that, the hydrogen molecules are adsorbed in a quasi-molecular fashion via Niu-Rao-Jena type of interaction with average adsorption energy falling in the range of 0.10-0.11eV/H2and average Li-H2 bond length is in the range of 2.436–2.550Å. It was found that the hydrogen molecules are physiosorbed at the host clusters at low temperature range 0K- 77K with gravimetric density up to 26.4 wt% which was well above target set by U.S. Department of Energy (US-DOE). ADMP-MD simulations showed that almost all the H2 molecules are desorbed at higher temperature form 373K-473K without distorting the host clusters which indicates the studied clusters can be promoted as promising reversible hydrogen storage

Hydrogen Adsorption and Storage in Heteroatoms (B, N) Modified Carbon-Based Materials Decorated with Alkali Metals: A Computational Study

2015 ◽  
Vol 119 (14) ◽  
pp. 7662-7669 ◽  
Author(s):  
Hsien-Wei Huang ◽  
Han-Ju Hsieh ◽  
I-Hsiang Lin ◽  
Yu-Jhe Tong ◽  
Hsin-Tsung Chen
Keyword(s):  
Alkali Metals ◽  
Hydrogen Adsorption ◽  
Computational Study ◽  
And Storage ◽  
Carbon Based

Enhancement of Hydrogen Adsorption in Metal−Organic Frameworks by Mg2+ Functionalization: A Multiscale Computational Study

2010 ◽  
Vol 114 (39) ◽  
pp. 16855-16858 ◽  
Author(s):  
Taxiarchis Stergiannakos ◽  
Emmanuel Tylianakis ◽  
Emmanouel Klontzas ◽  
George E. Froudakis
Keyword(s):  
Hydrogen Adsorption ◽  
Computational Study ◽  
Metal Organic Frameworks ◽  
Metal Organic

Computational Study of Molecular Hydrogen Adsorption over Small (MO2)n Nanoclusters (M = Ti, Zr, Hf; n = 1 to 4)

2018 ◽  
Vol 122 (17) ◽  
pp. 4338-4349 ◽  
Author(s):  
Zongtang Fang ◽  
Monica Vasiliu ◽  
Kirk A. Peterson ◽  
David A. Dixon
Keyword(s):  
Molecular Hydrogen ◽  
Hydrogen Adsorption ◽  
Computational Study
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