Density functional theory study of oxygen reduction reaction on Pt/Pd<sub>3</sub>Al(111) alloy electrocatalyst

Xiao, Beibei; Jiang, Xiaobao; Jiang, Qing

doi:10.1039/c6cp01066k

Cited by 76 publications

(38 citation statements)

References 56 publications

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“…Besides the reactant, the corresponding E ads of ORR intermediates are 4.08, 3.57, and 1.17 eV for OOH, O, and OH, respectively. In comparison with the Pt(111) (3.55 eV for OOH, 1.38 eV for O, and 0.64 eV for OH) (Xiao et al, 2016 ), the obviously weak adsorption ability of the center Ni atom has been observed.…”

Section: Resultsmentioning

confidence: 99%

The Activity Improvement of the TM3(hexaiminotriphenylene)2 Monolayer for Oxygen Reduction Electrocatalysis: A Density Functional Theory Study

et al. 2018

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Polymer electrolyte membrane fuel cells (PEMFCs) are one of the most prominent clean energy technologies designed to achieve hydrogen utilization and solve problems such as low efficiency and high pollution associated with fossil fuel combustion. In order to bring about PEMFC commercialization, especially for automobile applications, developing high-activity and -selectivity catalysts for the oxygen reduction reaction (ORR) is of critical importance. Based on the density functional theory, the catalytic activity of the conductive, two-dimensional metal–organic frameworks TM3(HITP)2 monolayer (where HITP = hexaiminotriphenylene; TM = Ni, Co, Fe, Pd, Rh, Ru, Pt, Ir, and Os) for ORR has been investigated systematically. Furthermore, the classical volcano curves of the ORR activity, as a function of the OH binding, are found where the Ni, Pd, and Pt located at the weak binding side suffer from the sluggish *OOH formation and prefer the inefficient 2e− mechanism, while for other elements belonging to the strong binding side, the reactions are hindered by the poison due to ORR intermediates. Based on the free energy profiles, the corresponding overpotentials μORR exhibit the inverted volcano curve as a function of the atomic number of the 3d/4d/5d TM active center in the same period. Based on the μORR data, ORR activity decreases in the order of Ir > Co ≈ Rh > Ni ≈ Pd > Pt ≈ Fe > Ru > Os. Herein, the Co, Rh, and Ir central atoms exhibit enhanced catalytic activity in combination with the desirable selectivity of the O2 reduction to H2O. This systematic work may open new avenues for the development of high-performance non-PGM catalysts for practical applications of ORR.

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Section: Resultsmentioning

confidence: 99%

The Activity Improvement of the TM3(hexaiminotriphenylene)2 Monolayer for Oxygen Reduction Electrocatalysis: A Density Functional Theory Study

et al. 2018

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“…The E a would help as the selection criteria between O 2 dissociation and OOH formation. 41 As shown in Table 3, O 2 dissociation exhibited much higher activation energy (1 eV) than that of OOH formation (0.36 eV). Therefore, OOH formation is the preferred initial step for ORR.…”

Section: Orr Mechanisms On the Pt-skin Pt 3 V(111) Surfacementioning

confidence: 91%

“…There are three possible ORR mechanisms. These are O 2 dissociation mechanism, OOH dissociation mechanism, and 16,41,63,64 as shown in Fig. 4.…”

Section: Activation and Reaction Energy Of Orr Elementary Stepsmentioning

confidence: 99%

Oxygen reduction reaction on Pt-skin Pt₃V(111) fuel cell cathode: a density functional theory study

2020

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“…It can be practically applied in many fields, such as mobile power, aerospace, submarines, and so on; and has a broad application prospect [3,4]. In the past decades, many novel materials [5][6][7][8][9] and fuel cell unit types [10,11] have been proposed and developed due to the contributions of a large number of scientists and funding support. Generally, the current art of the fuel cell unit manufacture technology and performance can well satisfy the commercialization requirements [12][13][14].…”

Section: Introductionmentioning

confidence: 99%

Multiphysics Field Distribution Characteristics within the One-Cell Solid Oxide Fuel Cell Stack with Typical Interdigitated Flow Channels

Kukolin

Chen

et al. 2019

Applied Sciences

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Generally, the manufacturing technology of fuel cell units is considered to satisfy the current commercialization requirements. However, achieving a high-performance and durable stack design is still an obstacle in its commercialization. The solid oxide fuel cell (SOFC) stack is considered to have performance characteristics that are distinct from the proton exchange membrane fuel cell (PEMFC) stacks. Within the SOFC stack, vapor is produced on the anode side instead of the cathode side and high flow resistance within the fuel flow path is recommended. In this paper, a 3D multiphysics model for a one-cell SOFC stack with the interdigitated channels for fuel flow path and conventional paralleled line-type rib channels for air flow path is firstly developed to predict the multiphysics distribution details. The model consists of all the stack components and couples well the momentum, species, and energy conservation and the quasi-electrochemical equations. Through the developed model, we can get the working details within those SOFC stacks with the above interdigitated flow channel features, such as the fuel and air flow feeding qualities over the electrode surface, hydrogen and oxygen concentration distributions within the porous electrodes, temperature gradient distribution characteristics, and so on. The simulated result shows that the multiphysics field distribution characteristics within the SOFC and PEMFC stacks with interdigitated flow channels feature could be very different. The SOFC stack using the paralleled line-type rib channels for air flow path and adopting the interdigitated flow channels for the fuel flow path can be expected to have good collaborative performances in the multiphysics field. This design would have good potential application after being experimentally confirmed.

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Density functional theory study of oxygen reduction reaction on Pt/Pd₃Al(111) alloy electrocatalyst

Abstract: Developing efficient catalysts for the oxygen reduction reaction (ORR) to reduce cathode Pt loading without sacrificing the performance has been under intensive research.

Cited by 76 publications

References 56 publications

The Activity Improvement of the TM3(hexaiminotriphenylene)2 Monolayer for Oxygen Reduction Electrocatalysis: A Density Functional Theory Study

The Activity Improvement of the TM3(hexaiminotriphenylene)2 Monolayer for Oxygen Reduction Electrocatalysis: A Density Functional Theory Study

Oxygen reduction reaction on Pt-skin Pt₃V(111) fuel cell cathode: a density functional theory study

Multiphysics Field Distribution Characteristics within the One-Cell Solid Oxide Fuel Cell Stack with Typical Interdigitated Flow Channels

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Density functional theory study of oxygen reduction reaction on Pt/Pd3Al(111) alloy electrocatalyst

Abstract: Developing efficient catalysts for the oxygen reduction reaction (ORR) to reduce cathode Pt loading without sacrificing the performance has been under intensive research.

Cited by 76 publications

References 56 publications

The Activity Improvement of the TM3(hexaiminotriphenylene)2 Monolayer for Oxygen Reduction Electrocatalysis: A Density Functional Theory Study

The Activity Improvement of the TM3(hexaiminotriphenylene)2 Monolayer for Oxygen Reduction Electrocatalysis: A Density Functional Theory Study

Oxygen reduction reaction on Pt-skin Pt3V(111) fuel cell cathode: a density functional theory study

Multiphysics Field Distribution Characteristics within the One-Cell Solid Oxide Fuel Cell Stack with Typical Interdigitated Flow Channels

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Density functional theory study of oxygen reduction reaction on Pt/Pd₃Al(111) alloy electrocatalyst

Oxygen reduction reaction on Pt-skin Pt₃V(111) fuel cell cathode: a density functional theory study