Theoretical simulations of the structural stabilities, elastic, thermodynamic and electronic properties of Pt 3 Sc and Pt 3 Y compounds

Boulechfar, R.; Khenioui, Youcef; Drablia, S.; Meradji, H.; Abu-Jafar, Mohammed S.; Omran, S. Bin; Khenata, R.; Ghémid, S.

doi:10.1016/j.ssc.2018.02.005

Cited by 11 publications

(3 citation statements)

References 39 publications

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“…26 Besides this, the interaction between Pt and RE metal significantly changes the electronic properties. Chorkendorff and co-workers 27,28 have confirmed that Pt 3 Sc has an obvious enhancement in catalytic activity for the ORR. Durante reported that powerful ligand and strain interactions that arose from the alloy form bring better catalytic effects for the ORR in the laser-produced Pt x Y−E/C material.…”

Section: ■ Introductionmentioning

confidence: 92%

Rare Earth Gadolinium-Modified Platinum-Based Bimetallic Nanomaterial as a Cathodic Catalyst for the Oxygen Reduction Reaction

Qin

et al. 2021

Energy Fuels

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As a cathode reaction, the oxygen reduction reaction is quite essential in proton-exchange membrane fuel cells (PEMFCs). Platinum on the carbon support is deemed to be an excellent catalyst for electrochemical application, especially for the oxygen reduction reaction. Nevertheless, its exorbitant cost and low stability are promoting its further development in PEMFCs. Currently, Pt–rare earth nanomaterials are investigated as promising alternatives. Herein, the PtGd bimetal catalyst was fabricated, and its electrocatalysis performance was studied toward the oxygen reduction reaction. Notably, higher mass activity of 0.26 A mgPt –1 was obtained with the Pt3Gd1/C alloy relative to commercial Pt/C (0.16 A mgPt –1). More importantly, after an accelerated durability test, the half-wave potential of the Pt3Gd1/C alloy deviated by 15 mV to the left and the mass activity diminished by 15.8%; correspondingly, the half-wave potential of commercial Pt/C was negatively shifted by 40 mV and the mass activity decreased by 51.4%.

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Section: ■ Introductionmentioning

confidence: 92%

Rare Earth Gadolinium-Modified Platinum-Based Bimetallic Nanomaterial as a Cathodic Catalyst for the Oxygen Reduction Reaction

Qin

et al. 2021

Energy Fuels

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“…And the pseudogap widens, the hybridization effect becomes more significant, the bonding between atoms is stronger, and the system structure is more stable. 37,38) By comparing the size of the pseudogap, it was also found that the pseudogaps of Fe-Ce-Mn and Fe-Ce-Si are 0.67 eV and 1.73 eV, respectively, indicating that doping of Mn and Si improves the stability of the Fe-Ce system. Moreover, the ability of Si to improve the stability of the system is much greater than that of Mn, which is corresponded with the results of the formation enthalpy analysis.…”

Section: Density Of Statesmentioning

confidence: 98%

Effect of Solute Ce on Mechanical Properties and Electronic Structure of <i>γ</i>-Fe: Insights from a First-principles Study

et al. 2021

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In this work, first-principles calculations were used to investigate the effects of the common elements in steel on the solid solution of rare earth Ce in steel, and the effects of Ce on the mechanical properties and electronic structure of the doped system were analyzed. The calculated results of the formation enthalpy show that Ce can be solubilized in γ-Fe, and Cr, Ni, Cu, Nb, Mo, and W have negative effects on Ce solubility, while Si, V, Ti, Al, and Mn promote Ce solubility with the strongest effects from Si and the weakest from Mn. The elastic modulus calculated results show that Ce doping reduces the incompressibility, rigidity and hardness of the system, but the toughness and machinability are improved. Density of states shows that the interaction between Fe-Ce and Si-Ce is strong, while there are almost no interactions in Mn-Ce. A combination of Bader charge and differential charge density analysis shows that the strength of metallic bond of Fe-Ce system is weaker than that of the pure Fe system, which is the main reason for the decrease in incompressibility, rigidity, and hardness of the doped system; the higher electron cloud density of the doped system is the main reason for its increase in toughness. Furthermore, with the strong interaction between Si and Ce, and Si can effectively reduce the lattice distortion caused by the solid solution of Ce, which are the two main reasons why Si significantly increases the solid solution of Ce.

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“…Also, the pseudogap widens, the hybridization effect becomes more significant, the bond between atoms is stronger, and the system structure is more stable. [41,42] By comparing the size of the pseudogap, it is found that the pseudogaps of Fe-Ce, Fe-Ti, Fe-V, and Fe-Nb are 0.240, 0.252, 0.262, and 0.243 eV, respectively. This means the Fe-V system has relatively good stability, whereas the Fe-Ce system is relatively poor, which is consistent with the results of the formation enthalpy analysis.…”

Section: Density Of Statesmentioning

confidence: 99%

Effect of Microalloyed Elements M (M = Ce, Ti, V, and Nb) on Mechanical Properties and Electronic Structures of γ‐Fe: Insights from a First‐Principles Study

Liu

Yang

Cai

et al. 2021

steel research int.

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Herein, the first-principles calculation is used to study the solid solution behavior of microalloyed elements M (M ¼ Ce, Ti, V, and Nb) in steel, and the effects of M on the mechanical properties and electronic structures of the doped systems are analyzed. The calculated results of the solvation energy and formation enthalpy show that Ce, Ti, V, and Nb can be solubilized in γ-Fe. The elastic modulus calculated results show that M doped reduces the incompressibility and rigidity and of the doped system, but the toughness and machinability are improved. A combination of Bader charge and differential charge density analysis shows that the metallic bond strength of the Fe-M system is weaker than that of the pure Fe system, which is the main reason for the decrease in incompressibility and rigidity of the doped system; the higher electron cloud density of the doped system is the main reason for its toughness increase.

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Theoretical simulations of the structural stabilities, elastic, thermodynamic and electronic properties of Pt 3 Sc and Pt 3 Y compounds

Cited by 11 publications

References 39 publications

Rare Earth Gadolinium-Modified Platinum-Based Bimetallic Nanomaterial as a Cathodic Catalyst for the Oxygen Reduction Reaction

Rare Earth Gadolinium-Modified Platinum-Based Bimetallic Nanomaterial as a Cathodic Catalyst for the Oxygen Reduction Reaction

Effect of Solute Ce on Mechanical Properties and Electronic Structure of <i>γ</i>-Fe: Insights from a First-principles Study

Effect of Microalloyed Elements M (M = Ce, Ti, V, and Nb) on Mechanical Properties and Electronic Structures of γ‐Fe: Insights from a First‐Principles Study

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