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

Theoretical Investigation of H2 Interactions on ZnO Cluster: DFT Approach

2018 ◽  
Vol 17 (03) ◽  
pp. 1760041 ◽  
Author(s):  
A. Aruna Devi ◽  
S. Vidya ◽  
P. K. Rai ◽  
B. G. Jeyaprakash
Keyword(s):  
Binding Energy ◽  
Density Functional ◽  
Hydrogen Adsorption ◽  
Energy Gap ◽  
Computational Study ◽  
Mulliken Charge ◽  
Intrinsic Reaction Coordinate ◽  
Adsorption Sites ◽  
Dissociation Mechanisms ◽  
Adsorption And Dissociation

A computational study on adsorption and dissociation mechanisms of H2 molecule on ZnO cluster was analysed using Density Functional Theory (DFT) approach in Gaussian 09 software. The stable sites for hydrogen adsorption were inferred from the adsorption energy and bond length. Further investigations such as Mulliken charge, HOMO–LUMO energy gap and intrinsic reaction coordinate (IRC) were performed for the stable adsorption sites. It infers that the (ZnO)6 cluster has the highest binding energy of 1.851[Formula: see text]eV (O-site) and the least binding energy of [Formula: see text]3.865[Formula: see text]eV (O-site), showing most favorable size for both adsorption and dissociation of H2 molecule. The IRC plot clearly shows the dissociation mechanism of hydrogen on the ZnO cluster.

Investigation, using density function theory, of coverage of the kaolinite (001) surface during hydrogen adsorption

Clay Minerals ◽  
2018 ◽  
Vol 53 (3) ◽  
pp. 393-402 ◽  
Author(s):  
Jian Zhao ◽  
Wei Gao ◽  
Zhi-Gang Tao ◽  
Hong-Yun Guo ◽  
Man-Chao He
Keyword(s):  
Density Functional ◽  
Hydrogen Adsorption ◽  
Function Theory ◽  
Lattice Relaxation ◽  
Electronic Density ◽  
Functional Theory ◽  
Adsorption Sites ◽  
Coverage Dependence ◽  
Hydrogen Molecules ◽  
Wide Range

ABSTRACTKaolinite can be used for many applications, including the underground storage of gases. Density functional theory was employed to investigate the adsorption of hydrogen molecules on the kaolinite (001) surface. The coverage dependence of the adsorption sites and energetics was studied systematically for a wide range of coverage, Θ (from 1/16 to 1 monolayer). The three-fold hollow site is the most stable, followed by the bridge, top-z and top sites. The adsorption energy of H2 decreased with increasing coverage, thus indicating the lower stability of surface adsorption due to the repulsion of neighbouring H2 molecules. The coverage has obvious effects on hydrogen adsorption. Other properties of the H2/kaolinite (001) system, including the lattice relaxation and changes of electronic density of states, were also studied and are discussed in detail.

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.

scholarly journals Anomalous hydrogen adsorption sites found for the c(2×2)-3H phases formed on the Re(101̄0) and Ru(101̄0) surfaces

1998 ◽  
Vol 108 (20) ◽  
pp. 8671-8679 ◽  
Author(s):  
R. Döll ◽  
L. Hammer ◽  
K. Heinz ◽  
K. Bedürftig ◽  
U. Muschiol ◽  
...  
Keyword(s):  
Hydrogen Adsorption ◽  
Adsorption Sites

Hydrogen Adsorption in MOF-74 Studied by Inelastic Neutron Scattering

2007 ◽  
Vol 1041 ◽  
Author(s):  
Yun Liu ◽  
Craig M. Brown ◽  
Dan A. Neumann ◽  
Houria Kabbour ◽  
Channing C. Ahn
Keyword(s):  
Neutron Scattering ◽  
Binding Site ◽  
Binding Sites ◽  
Hydrogen Adsorption ◽  
Inelastic Neutron Scattering ◽  
Inelastic Neutron ◽  
Attractive Potential ◽  
Potential Wells ◽  
Adsorption Sites ◽  
Hydrogen Molecules

AbstractAdsorption of hydrogen and the occupancy of different binding sites as a function of hydrogen loading in MOF-74 are studied using inelastic neutron scattering (INS). Hydrogen molecules are observed to fully occupy the strongest binding site before populating other adsorption sites. The comparison of the INS spectra at 4 K and 60 K indicates that hydrogen adsorbed at the strongest binding site is strongly bound and localized. We also show that when two hydrogen molecules are adsorbed into a single, attractive potential well, the shortest inter-H2 distance is about 3 Å, consistent with our previous observation of inter-H2 distance when adsorbed in two neighboring potential wells.

Ti-coated BC2N nanotubes as hydrogen storage materials

2013 ◽  
Vol 91 (7) ◽  
pp. 598-604 ◽  
Author(s):  
Seifollah Jalili ◽  
Farzad Molani ◽  
Jeremy Schofield
Keyword(s):  
Dft Calculations ◽  
Density Functional ◽  
Hydrogen Adsorption ◽  
Molecular Form ◽  
Hydrogen Storage Materials ◽  
Hydrogen Atoms ◽  
Functional Theory ◽  
Adsorption Sites ◽  
Hydrogen Molecules ◽  
Bc2n Nanotubes

Density functional theory (DFT) calculations have been performed to investigate Ti adsorption on BC2N nanotubes and the hydrogen adsorption capacity of Ti-coated structures. Different adsorption sites have been examined for the Ti adatom, and it is found that the most stable structure has a configuration with alternating columns of carbon and boron–nitrogen hexagons. The DFT calculations indicate that an adsorbed Ti atom on a carbon hexagon can bind four hydrogen molecules in molecular form, while Ti atoms on boron–nitride hexagons can adsorb three hydrogen molecules and two hydrogen atoms. Based on the calculations, the gravimetric efficiency corresponding to decoration of 67% of six carbon rings with Ti adatoms is estimated to be 8 wt %. Computation of the charge transfer reveals that the Ti atom on BC2N is in a cationic state. In addition, Ti adsorption has a significant influence on the electronic structure of the nanotubes and allows for the conversion of nanotubes from semiconductors in the pristine state to conductors upon doping. The interactions between the nanotubes, the Ti atom and hydrogen molecules have also been analyzed using Dewar coordination and Kubas interactions.

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

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