DFT study of H2 adsorption on Pd-decorated single walled carbon nanotubes with C-vacancies

López–Corral, Ignacio; Celis, Jorge de; Juan, Alfredo; Irigoyen, Beatriz

doi:10.1016/j.ijhydene.2011.12.073

Cited by 36 publications

(15 citation statements)

References 28 publications

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“…1055 If the Pd atoms or clusters are deposited on SV-G, it prevents the desorption of metal-hydrogen complexes, and lowers the Pd-hydrogen bonding energy in a more pronounced way compared to Pt on defect-free graphene. 325,[1056][1057][1058][1059] A different situation seems prevailing for a Pd4 cluster on DV, since five H2 molecules were molecularly adsorbed. 534 Nitrogen or boron doping of the support also affects significantly the Pd-H bonding energy.…”

Section: Hydrogen Spillovermentioning

confidence: 99%

A Theory/Experience Description of Support Effects in Carbon-Supported Catalysts

2019

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Fermi level in vii) are shown in purple in ii)-vi) with an iso-value of ±0.003 a.u. Reprinted with permission from ref 57 . Copyright 2014 from the Royal Society of Chemistry; b) Molecular model of a corannulene-like element functionalized with three carboxylic groups from two different perspectives in the cpk representation (on the left). The final structure (190 elements in a cubic cell of 60 Å in size) obtained from random packing of the individual elements (on the right). Cyan: carbon, red: oxygen, white: hydrogen. Reprinted with permission from ref 59 Copyright 2017 from Elsevier; c) Side-views of Ru13 adsorbed on Gr-DV-2COOH site before (on left panel) and after a proton jump (right panel). C atoms are in black, O in red, H in with white and Ru in mocha. Reprinted with permission from ref 60 Copyright 2014 from Elsevier; and d) Spin-density projection in µB/a.u. 2 on the graphene plane around i) the hydrogen chemisorption defect (∆) and ii) the vacancy defect in the a sublattice. Carbon atoms corresponding to the a sublattice (o) and to the b sublattice (•) are distinguished. Simulated STM images of the defects are shown in iii) and iv), respectively. Reprinted with permission from ref 61 .

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Section: Hydrogen Spillovermentioning

confidence: 99%

A Theory/Experience Description of Support Effects in Carbon-Supported Catalysts

2019

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“…The K-point mesh for optimization lattice parameters and the calculations of defect formation energies were set to 4×2×2. The plane wave basis-set with a cutoff of 450 eV was used and all atoms were fully relaxed using the conjugate gradient approximation (GGA) until the force on every atom is smaller than 0.02 eV/Å 43,44 . A climbing image nudged elastic band (CI-NEB) 45 method was used to study the energy curves for Li ions from one stable site to a neighboring stable one.…”

Section: Computational Detailsmentioning

confidence: 99%

Atomistic Study of Lithium Ion Dynamics in Li12Si7

Shi

Wang

2015

Electrochimica Acta

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Northumbria University has developed Northumbria Research Link (NRL) to enable users to access the University's research output. Copyright © and moral rights for items on NRL are retained by the individual author(s) and/or other copyright owners. Single copies of full items can be reproduced, displayed or performed, and given to third parties in any format or medium for personal research or study, educational, or not-for-profit purposes without prior permission or charge, provided the authors, title and full bibliographic details are given, as well as a hyperlink and/or URL to the original metadata page. The content must not be changed in any way. Full items must not be sold commercially in any format or medium without formal permission of the copyright holder. The full policy is available online: http://nrl.northumbria.ac.uk/policies.html This document may differ from the final, published version of the research and has been made available online in accordance with publisher policies. To read and/or cite from the published version of the research, please visit the publisher's website (a subscription may be required.) Atomistic Study of Lithium Ion Dynamics in Li

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“…Pd atoms and clusters attach strongly to the vacancies, where they get firmly anchored to the graphene layer. Preliminar results on the adsorption of molecular hydrogen on a single Pd atom saturating a graphene vacancy 16 or a vacant site in the wall of a carbon nanotube 17 , CNT, were quite promising. In this paper we have investigated the effect that anchoring small Pd clusters on graphene vacancies has on the adsorption/desorption of molecular hydrogen.…”

Section: Introductionmentioning

confidence: 99%

Competition between molecular and dissociative adsorption of hydrogen on palladium clusters deposited on defective graphene

et al. 2015

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The contribution of Pd doping to enhance the hydrogen storage capacity of porous carbon materials is investigated. Using the Density Functional Formalism, we have studied the competition between the molecular adsorption and the dissociative chemisorption of H 2 on Pd clusters anchored on graphene vacancies. The molecular adsorption of H 2 takes place with energies in the range of 0.7 -0.3 eV for adsorption of one to six hydrogen molecules. Six molecules saturate the cluster, and additional hydrogen could only be adsorbed, with much smaller adsorption energies, at farther distances from the cluster. The dissociative chemisorption is the preferred adsorption channel from one to three hydrogen molecules, with adsorption energies in the range of 1.2 -0.6 eV. After the first three molecules are dissociatively quemisorbed, three additional hydrogen molecules can be adsorbed * Corresponding Author: E-mail: maria.lopez@fta.uva.es 1 non-dissociatively onto the Pd cluster with adsorption energies of 0.5 eV. The desorption of Pd-H complexes is prevented in all cases because the Pd clusters are firmly anchored to graphene vacancies. Our results are very promising and show that Pd clusters anchored on graphene vacancies retain their capacity to adsorb hydrogen and completely prevent the desorption of Pd-H complexes that would spoil the hydrogen releasing step of the cycle.

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DFT study of H2 adsorption on Pd-decorated single walled carbon nanotubes with C-vacancies

Cited by 36 publications

References 28 publications

A Theory/Experience Description of Support Effects in Carbon-Supported Catalysts

A Theory/Experience Description of Support Effects in Carbon-Supported Catalysts

Atomistic Study of Lithium Ion Dynamics in Li12Si7

Competition between molecular and dissociative adsorption of hydrogen on palladium clusters deposited on defective graphene

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