Hydrogen adsorption and dissociation on Pd19 cluster using density functional calculations

2012 ◽  
Vol 991 ◽  
pp. 40-43 ◽  
Author(s):  
Yun Zhao ◽  
Dongxu Tian
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Hydrogen Adsorption ◽  
Adsorption And Dissociation

Interaction of magnesium hydride clusters with Nb doped MgO additive studied by density functional calculations

RSC Advances ◽  
2016 ◽  
Vol 6 (66) ◽  
pp. 61200-61206 ◽  
Author(s):  
K. S. Sandhya ◽  
D. Pukazhselvan ◽  
Duncan Paul Fagg ◽  
Nobuaki Koga
Keyword(s):  
Hydrogen Storage ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Hydrogen Adsorption ◽  
Magnesium Hydride ◽  
Adsorption Behaviour

The hydrogen adsorption behaviour of MgO differs significantly to that of Nb doped MgO, draws new promising applications in hydrogen storage and catalysis.

Structures and electronic properties of WmCunH2 (m+n ≤ 7) clusters

2018 ◽  
Vol 32 (20) ◽  
pp. 1850209
Author(s):  
Zhicheng Yu ◽  
Xiurong Zhang ◽  
Kun Gao ◽  
Peiying Huo
Keyword(s):  
Hydrogen Storage ◽  
Electronic Properties ◽  
Density Functional ◽  
Hydrogen Adsorption ◽  
Generalized Gradient ◽  
Functional Theory ◽  
High Thermodynamic Stability ◽  
Analysis Of Stability ◽  
Ground State Structures ◽  
Adsorption And Dissociation

Geometric and electronic structures of W[Formula: see text]Cu[Formula: see text]H2 (m + n [Formula: see text] 7) clusters have been systematically calculated by density functional theory (DFT) at the generalized gradient approximation (GGA) level for ground-state structures. For all W–Cu clusters, H atoms prefer to attach to W atoms in this system during adsorption. And more electrons transfer from H atom to W atom with the growth of the size of the cluster which benefits the hydrogen storage. Analysis of stability properties and electronic properties shows that hydrogen adsorption and dissociation process take place more efficiently at the W2Cu3H2 cluster than the others. Due to high thermodynamic stability and adsorption energy of W5CuH2 cluster among W[Formula: see text]Cu[Formula: see text]H2 (m + n [Formula: see text] 7) clusters, W5Cu is more suitable for hydrogen storage.

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.

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