DFT Study on Intermetallic Pd–Cu Alloy with Cover Layer Pd as Efficient Catalyst for Oxygen Reduction Reaction

Liu, Ji; Fan, Xinli; Sun, Chang Q.; Zhu, Weiguang

doi:10.3390/ma11010033

Cited by 29 publications

(18 citation statements)

References 54 publications

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“…However, in the as synthesised IMC PdIn, with In being an element with lower electronegativity than Pd, the electronic structure of Pd is changed, thereby reducing the DOS near the Fermi energy level for Pd in PdIn. The decrease in DOS with the formation of the intermetallic compounds was also observed in a previous report . Hence a direct consequence of the decrease in DOS near fermi level in PdIn leads higher adsorption energy of styrene, leading to its preferential desorption over further hydrogenation to ethylbenzene.…”

Section: Resultsmentioning

confidence: 99%

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Unraveling the Role of Site Isolation and Support for Semihydrogenation of Phenylacetylene

Goud

Cherevotan

Maligal‐Ganesh

et al. 2019

Chemistry An Asian Journal

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Intermetallic compounds (IMCs)composed of transition metals and post-transition metals function as superior heterogeneousc atalysts in comparison to their monometallic and bimetallic alloy counterparts. Rendering IMCs in their nanomaterial iterations further enhances their efficiency. Herein, we demonstrate the role of PdIn as well-dispersed intermetallic nanoparticles (IMNPs) for the semihydrogenation of phenylacetylene selectively to styrene at ambient conditions. Higher selectivity of PdIn wase xplained with the help DOS calculations. We have explored the role of af ew well-known silica-based supports such as SBA-15 and MCM-41, providing insight into how they affect catalysis. As an additional support we have explored previously reportedJ NC-1, am esoporousc arbon material obtained via at emplated strategyu sing SBA-15. PdIn supported on SBA-15 and JNC-1 displayed the best dispersion, while also exhibiting the most catalytic activity due to the unique nature of the porous structure.

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Section: Resultsmentioning

confidence: 99%

“…The decrease in DOS with the formation of the intermetallic compounds was also observed in ap reviousr eport. [25] Hence ad irect consequenceo ft he decrease in DOS near fermi level in PdIn leads higher adsorption energy of styrene, leadingt oi ts preferential desorption over further hydrogenation to ethylbenzene.…”

Section: Phenylacetylener Eductionmentioning

confidence: 99%

Unraveling the Role of Site Isolation and Support for Semihydrogenation of Phenylacetylene

Goud

Cherevotan

Maligal‐Ganesh

et al. 2019

Chemistry An Asian Journal

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“…The inset of Figure e shows a supercell structure where Au atoms are inserted alternately between adjacent Pd atoms. Introducing the Au atoms into the Pd (111) planes altered the structural and electronic properties of the PdAu system due to lattice mismatch and induced charge transfer (Figure S7, Supporting Information) …”

Section: Resultsmentioning

confidence: 99%

“…The atomic coordinates were relaxed to ensure an energy of 10 −5 eV and a force tolerance of 0.01 eV −1 . The adsorption energy, E ads was defined by the following formula

E_{ads} = (E_{normalPdAu (111) + H_{2}} - E_{normalPdAu false(111 false)} - N_{normalH \cdot} E_{H_{2}} normal/ 2) / N_{normalH}

where E PdAu(111)+H2 is the total energy of the PdAu(111) slab with adsorbed H 2 , E PdAu(111) is the total energy of the PdAu(111) slab, E H2 is the total energy of an H 2 molecule, and N H denotes the total number of hydrogen atoms.…”

Section: Methodsmentioning

confidence: 99%

Highly Stable and Ultrafast Hydrogen Gas Sensor Based on 15 nm Nanogaps Switching in a Palladium–Gold Nanoribbons Array

Pak

Jeong

Alaal

et al. 2018

Adv Materials Inter

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Palladium (Pd) nanogap hydrogen gas (H2) sensors based on the large volume expansion of β phase palladium hydride (β‐PdH) are highly promising, owing to their fast and accurate sensing capability at room temperature in air. However, such sensors do not work well at H2 concentrations below 1%. At such low H2 concentrations, Pd exists as α‐PdH, which has a slow and insufficient volume expansion and cannot completely close nanogaps. Furthermore, the lattice strains induced from the phase transition (α‐PdH → β‐PdH) behavior degrade the stable and repeatable long‐term sensing capability. Here, these issues are resolved by fabricating an array of periodically aligned alloyed palladium–gold nanoribbons (PdAu NRB) with uniform 15 nm nanogaps. The PdAu NRB sensor enables highly stable and ultrafast H2 sensing at the full detection range of H2 concentrations from 0.005% to 10% along with the excellent limit of detection (≈0.0027%), which is sufficiently maintained even after seven months of storage in ambient atmosphere. These breakthrough results will pave the way for developing a practical high‐performance H2 sensor chip in the future hydrogen era.

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“…synthesized face‐centered tetragonal (fct)‐FePd/Pd nanoparticles and demonstrated that fct‐FePd/Pd has higher ORR activity and durability than fcc‐FePd in acidic media. Results from a recent theoretical study on the catalyzing reduction of oxygen of ordered PdCu demonstrated that the addition of Cu can regulate charge transfer from Cu to Pd to reduce the Pd−O binding energy with a change in the d‐band center. To further optimize the oxygen binding strength, the addition of a third element to form an ordered Pd‐based ternary nanoparticle is a viable method …”

Section: Introductionmentioning

confidence: 99%

High‐Performance Ordered PdCuFe/C Intermetallic Catalyst for Electrochemical Oxygen Reduction in Proton Exchange Membrane Fuel Cells

Gao

Zhang

et al. 2019

ChemElectroChem

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The phase state of nanoparticles plays a pivotal role in regulating the electronic structure of Pd to enhance the catalytic performance and durability for the oxygen reduction reaction (ORR). To elucidate the correlation of the electronic structure with activity, a series of body‐centered cubic (bcc) PdCu/C, PdCuFe/C, and PdCuCo/C intermetallic compounds were fabricated by using an impregnation reduction method followed by annealing. The results of rotating disk electrode studies show that the structurally ordered PdCuFe/C nanoparticles exhibit a much larger increase in mass activity (0.08 A mgPd−1), about 2.1 and 5 times higher than ordered PdCuCo/C and PdCu/C, respectively. More importantly, the maximum power density of the ordered PdCuFe/C was 267 mW cm−2 in proton exchange membrane fuel cells. The X‐ray photoelectron spectroscopy results revealed that that the addition of Fe into PdCu/C can efficiently regulate the electronic structure of Pd in optimizing the oxygen binding energy for the ORR. Our work provides a general approach to enhance Pd‐based ternary alloy catalysts with Pt‐like catalytic activity for fuel cell applications.

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DFT Study on Intermetallic Pd–Cu Alloy with Cover Layer Pd as Efficient Catalyst for Oxygen Reduction Reaction

Cited by 29 publications

References 54 publications

Unraveling the Role of Site Isolation and Support for Semihydrogenation of Phenylacetylene

Unraveling the Role of Site Isolation and Support for Semihydrogenation of Phenylacetylene

Highly Stable and Ultrafast Hydrogen Gas Sensor Based on 15 nm Nanogaps Switching in a Palladium–Gold Nanoribbons Array

High‐Performance Ordered PdCuFe/C Intermetallic Catalyst for Electrochemical Oxygen Reduction in Proton Exchange Membrane Fuel Cells

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