Oxidation of Pdn (n=1–5) clusters on single vacancy graphene: A first-principles study

Jia, Tiantian; Lu, Congde; Ding, Kan; Zhang, Yongfan; Chen, Wenkai

doi:10.1016/j.comptc.2013.07.029

Cited by 30 publications

(6 citation statements)

References 48 publications

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“…In all these works, the charge transfer is from the metal to the carbon support. Similar charge transfers were reported for Fe 13 and Al 13 clusters on SV-G, and Pd 1–5 on SV-G and DV-G . For a Pd 4 cluster interacting through 3 Pd atoms on a DV-G, the three lower Pd atoms have a Mulliken charge of +0.65–0.72 e – , while the upper atom has a Mulliken charge of −0.39 e – .…”

Section: Why Anchoring Metal Nanoparticles Clusters or Metal Single A...supporting

confidence: 75%

“…528 Higher charge transfers were also provided for clusters on defective carbon supports compared to defect-free supports, such as for Pd 13 /SV-G (SV-G = single vacancy on G) compared to Pd 13 /G, 529 514 In all these works, the charge transfer is from the metal to the carbon support. Similar charge transfers were reported for Fe 13 and Al 13 clusters on SV-G, 535 and Pd 1−5 on SV-G 528 and DV-G. 536 For a Pd 4 cluster interacting through 3 Pd atoms on a DV-G, the three lower Pd atoms have a Mulliken charge of +0.65−0.72 e − , while the upper atom has a Mulliken charge of −0.39 e − . 536 With the increasing size of point defects in the carbon support, both the binding strength and charge transfer between the NP and carbon-support increase.…”

Section: Chemical Reviewsmentioning

confidence: 89%

“…524 Significant charge transfers from the TM to carbon supports containing SV or DV were reported for Au, 525 Rh, 526 W, 527 and Pd. 528 Higher charge transfers were also provided for clusters on defective carbon supports compared to defect-free supports, such as for Pd 13 /SV-G (SV-G = single vacancy on G) compared to Pd 13 /G, 529 514 In all these works, the charge transfer is from the metal to the carbon support. Similar charge transfers were reported for Fe 13 and Al 13 clusters on SV-G, 535 and Pd 1−5 on SV-G 528 and DV-G. 536 For a Pd 4 cluster interacting through 3 Pd atoms on a DV-G, the three lower Pd atoms have a Mulliken charge of +0.65−0.72 e − , while the upper atom has a Mulliken charge of −0.39 e − .…”

Section: Chemical Reviewsmentioning

confidence: 99%

“…Thus, on a SV-G, more electrons are transferred from the Pt, Pd, Au, and Sn adatoms to the carbon atoms at the defect site . Significant charge transfers from the TM to carbon supports containing SV or DV were reported for Au, Rh, W, and Pd . Higher charge transfers were also provided for clusters on defective carbon supports compared to defect-free supports, such as for Pd 13 /SV-G (SV-G = single vacancy on G) compared to Pd 13 /G, Pt 13 /SV-G compared to Pt 13 /G, ,− Pt 2–80 /SV-G compared to Pt 2–80 /G, Pt 1–6 /SV-CNT compared to Pt 1–6 /CNT, Ru 13 /SV-G compared to Ru 13 /G, Cu 4–13 /SV-G compared to Cu 4–13 /G, and Au 1–5 /SV-G and Fe 1–5 /SV-G compared to Au 1–5 /G and Fe 1–5 /G .…”

Section: Why Anchoring Metal Nanoparticles Clusters or Metal Single A...mentioning

confidence: 99%

“…522 Significant charge transfers from the TM to carbon supports containing SV or DV were reported for Au, 523 Rh, 524 W, 525 and Pd. 526 e -. 534 With the increasing size of point defects in the carbon support, both the binding strength and charge transfer between the NP and carbon-support increase.…”

Section: Charge Transfermentioning

confidence: 99%

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

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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: Why Anchoring Metal Nanoparticles Clusters or Metal Single A...supporting

confidence: 75%

Section: Chemical Reviewsmentioning

confidence: 89%

Section: Chemical Reviewsmentioning

confidence: 99%

Section: Why Anchoring Metal Nanoparticles Clusters or Metal Single A...mentioning

confidence: 99%

Section: Charge Transfermentioning

confidence: 99%

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

2019

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DFT Study on the Interaction of Subnanometer Cobalt Clusters with Pristine/Defective Graphene

Shahzad

Ren

Kim

2019

Bulletin Korean Chem Soc

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The cobalt nanoparticles deposited on graphene are new interesting catalytic systems for Fischer-Tropsch synthesis (FTS) to obtain clean fuel hydrocarbons. Especially, graphene doped with Co nanoparticles could be a nice alternative material for catalysis in CO + H 2 reaction. On the basis of first-principles calculation, we have analyzed the binding of Co n clusters (n = 1~7) with pristine (PGr) and defective graphene (DGr). Our analysis shows that the electronic structure of the graphene-supported Co subnanoclusters plays a significant role in the catalytic activity owing to metal-support interactions, and the interaction between the Co n clusters and the graphene is local. Our results also show that the bigger the size of Co n clusters is, the smaller the interaction between the cluster and the support is, and the lower its structural distortion is. In addition, the nucleation of Co n clusters on PGr is thermodynamically favorable, but the opposite trend is obtained for DGr. Both the pristine and defective surfaces facilitate agglomeration of Co 6 cluster, implying that the graphene support remarkably promotes and even prevents the sintering process of the small Co clusters. The Bader charge analysis shows that both the cobalt and graphene support are responsible for the charge densities of Co clusters.

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Adsorption behavior of Pd-doped SnS2 monolayer upon H2 and C2H2 for dissolved gas analysis in transformer oil

Jin

2019

Adsorption

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Oxidation of Pdn (n=1–5) clusters on single vacancy graphene: A first-principles study

Cited by 30 publications

References 48 publications

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

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

DFT Study on the Interaction of Subnanometer Cobalt Clusters with Pristine/Defective Graphene

Adsorption behavior of Pd-doped SnS2 monolayer upon H2 and C2H2 for dissolved gas analysis in transformer oil

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