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

scholarly journals Effect of Size on Hydrogen Adsorption on the Surface of Deposited Gold Nanoparticles

Nanomaterials ◽  
2019 ◽  
Vol 9 (3) ◽  
pp. 344 ◽  
Author(s):  
Andrey Gatin ◽  
Maxim Grishin ◽  
Nadezhda Dokhlikova ◽  
Sergey Ozerin ◽  
Sergey Sarvadii ◽  
...  
Keyword(s):  
Experimental Study ◽  
Gold Nanoparticles ◽  
Scanning Tunneling Microscopy ◽  
Molecular Hydrogen ◽  
Hydrogen Adsorption ◽  
Pyrolytic Graphite ◽  
Scanning Tunneling ◽  
Hydrogen Chemisorption ◽  
Tunneling Microscopy ◽  
Average Size

An experimental study of molecular hydrogen adsorption on single gold nanoparticles of various sizes deposited on the surface of highly oriented pyrolytic graphite (HOPG) was carried out by means of scanning tunneling microscopy and spectroscopy. The effect of size on the HOPG/Au system was established. Hydrogen was dissociatively chemisorbed on the surface of gold nanoparticles with an average size of 5–6 nanometers. An increase in the size of nanoparticles to 10 nm or more led to hydrogen chemisorption being inhibited and unable to be detected.

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

Multi-scale theoretical investigation of molecular hydrogen adsorption over graphene: coronene as a case study

RSC Advances ◽  
2014 ◽  
Vol 4 (97) ◽  
pp. 54447-54453 ◽  
Author(s):  
Md Bin Yeamin ◽  
N. Faginas-Lago ◽  
M. Albertí ◽  
I. G. Cuesta ◽  
J. Sánchez-Marín ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Dft Calculations ◽  
Modeling And Simulation ◽  
Molecular Dynamics Simulations ◽  
Multiscale Modeling ◽  
Molecular Hydrogen ◽  
Hydrogen Adsorption ◽  
Multi Scale ◽  
Dynamics Simulations

Multiscale modeling and simulation (MMS) combining B97-D/TZV2P DFT calculations and molecular dynamics simulations are performed to investigate the adsorption of hydrogen over coronene as a model of graphene.

Density Functional Study of Molecular Hydrogen Adsorption on Small Gold–Copper Binary Clusters

2015 ◽  
Vol 26 (2) ◽  
pp. 491-503 ◽  
Author(s):  
Shuang Zhao ◽  
XinZhe Tian ◽  
JunNa Liu ◽  
YunLai Ren ◽  
YunLi Ren ◽  
...  
Keyword(s):  
Molecular Hydrogen ◽  
Density Functional ◽  
Hydrogen Adsorption ◽  
Functional Study ◽  
Density Functional Study ◽  
Binary Clusters

Molecular Hydrogen Adsorption onto the Si(111) 7 × 7 Surface

1988 ◽  
Vol 138 ◽  
Author(s):  
S. H. Wolff ◽  
S. Wagner ◽  
D. Loretto ◽  
J. M. Gibson
Keyword(s):  
Molecular Hydrogen ◽  
Hydrogen Adsorption

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.

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