Bonding in PdH2 and Pd2H2 systems adsorbed on carbon nanotubes: Implications for hydrogen storage
This work presents a bonding study of hydrogen adsorption processes on palladium decorated carbon nanotubes by using the density functional theory (DFT). First, we considered simple decoration models involving single palladium atoms or palladium dimers, and then we analyzed the adsorption of several...
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2014
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| Acceso en línea: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_03603199_v39_n16_p8780_LopezCorral http://hdl.handle.net/20.500.12110/paper_03603199_v39_n16_p8780_LopezCorral |
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paper:paper_03603199_v39_n16_p8780_LopezCorral2025-07-30T18:11:51Z Bonding in PdH2 and Pd2H2 systems adsorbed on carbon nanotubes: Implications for hydrogen storage Bonding Carbon nanotubes Clustering DFT Hydrogen storage Palladium Adsorption Bonding Carbon nanotubes Chemical bonds Coordination reactions Dimers Electronic structure Hydrogen Hydrogen storage Palladium Bonding mechanism Clustering Clustering effect Coordination structures Delocalizations DFT Donor-acceptors Hydrogen adsorption Palladium compounds This work presents a bonding study of hydrogen adsorption processes on palladium decorated carbon nanotubes by using the density functional theory (DFT). First, we considered simple decoration models involving single palladium atoms or palladium dimers, and then we analyzed the adsorption of several molecular and dissociated hydrogen coordination structures, including Kubas-type complexes. In all cases we computed the energy, bonding and electronic structure for the different nanotube-supported hydrogen-palladium systems. Our results show that Pd(H2) and Pd2(H2) complexes with relaxed but not dissociated H-H bonds are the most stable adsorbed systems. The role of s, p and d orbitals on the bonding mechanism for all adsorbates and substrates was also addressed. We found intermolecular donor-acceptor C-Pd and Pd-H delocalizations after adsorption. We also studied the palladium clustering effect on the hydrogen uptake based on Kubas-type bonding. © 2014, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved. 2014 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_03603199_v39_n16_p8780_LopezCorral http://hdl.handle.net/20.500.12110/paper_03603199_v39_n16_p8780_LopezCorral |
| institution |
Universidad de Buenos Aires |
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I-28 |
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R-134 |
| collection |
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| topic |
Bonding Carbon nanotubes Clustering DFT Hydrogen storage Palladium Adsorption Bonding Carbon nanotubes Chemical bonds Coordination reactions Dimers Electronic structure Hydrogen Hydrogen storage Palladium Bonding mechanism Clustering Clustering effect Coordination structures Delocalizations DFT Donor-acceptors Hydrogen adsorption Palladium compounds |
| spellingShingle |
Bonding Carbon nanotubes Clustering DFT Hydrogen storage Palladium Adsorption Bonding Carbon nanotubes Chemical bonds Coordination reactions Dimers Electronic structure Hydrogen Hydrogen storage Palladium Bonding mechanism Clustering Clustering effect Coordination structures Delocalizations DFT Donor-acceptors Hydrogen adsorption Palladium compounds Bonding in PdH2 and Pd2H2 systems adsorbed on carbon nanotubes: Implications for hydrogen storage |
| topic_facet |
Bonding Carbon nanotubes Clustering DFT Hydrogen storage Palladium Adsorption Bonding Carbon nanotubes Chemical bonds Coordination reactions Dimers Electronic structure Hydrogen Hydrogen storage Palladium Bonding mechanism Clustering Clustering effect Coordination structures Delocalizations DFT Donor-acceptors Hydrogen adsorption Palladium compounds |
| description |
This work presents a bonding study of hydrogen adsorption processes on palladium decorated carbon nanotubes by using the density functional theory (DFT). First, we considered simple decoration models involving single palladium atoms or palladium dimers, and then we analyzed the adsorption of several molecular and dissociated hydrogen coordination structures, including Kubas-type complexes. In all cases we computed the energy, bonding and electronic structure for the different nanotube-supported hydrogen-palladium systems. Our results show that Pd(H2) and Pd2(H2) complexes with relaxed but not dissociated H-H bonds are the most stable adsorbed systems. The role of s, p and d orbitals on the bonding mechanism for all adsorbates and substrates was also addressed. We found intermolecular donor-acceptor C-Pd and Pd-H delocalizations after adsorption. We also studied the palladium clustering effect on the hydrogen uptake based on Kubas-type bonding. © 2014, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved. |
| title |
Bonding in PdH2 and Pd2H2 systems adsorbed on carbon nanotubes: Implications for hydrogen storage |
| title_short |
Bonding in PdH2 and Pd2H2 systems adsorbed on carbon nanotubes: Implications for hydrogen storage |
| title_full |
Bonding in PdH2 and Pd2H2 systems adsorbed on carbon nanotubes: Implications for hydrogen storage |
| title_fullStr |
Bonding in PdH2 and Pd2H2 systems adsorbed on carbon nanotubes: Implications for hydrogen storage |
| title_full_unstemmed |
Bonding in PdH2 and Pd2H2 systems adsorbed on carbon nanotubes: Implications for hydrogen storage |
| title_sort |
bonding in pdh2 and pd2h2 systems adsorbed on carbon nanotubes: implications for hydrogen storage |
| publishDate |
2014 |
| url |
https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_03603199_v39_n16_p8780_LopezCorral http://hdl.handle.net/20.500.12110/paper_03603199_v39_n16_p8780_LopezCorral |
| _version_ |
1840322094141800448 |