A Non‐Pt Electronically Coupled Semiconductor Heterojunction for Enhanced Oxygen Reduction Electrocatalytic Property

Li, Fan; Qin, Yong; Chalgin, Aleksei; Gu, Xin; Chen, Wenlong; Ma, Yanling; Xiang, Qian; Wu, Yi; Shi, Fenglei; Zong, Yuan; Tao, Peng; Song, Chengyi; Shang, Wen; Deng, Tao; Zhu, Hong; Wu, Jianbo

doi:10.1002/slct.201900615

Cited by 2 publications

(1 citation statement)

References 34 publications

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“…As for numerical simulation research, analytical models [ 13 , 14 ], mesoscopic methods such as lattice Boltzmann method (LBM) [ 15 , 16 ], microscopic methods such as molecular dynamics (MD) [ 17 , 18 , 19 , 20 , 21 , 22 , 23 , 24 , 25 , 26 , 27 ] simulation, and density functional theory (DFT) [ 28 , 29 , 30 , 31 ] are usually used to construct the CL structure and study the mechanisms of reactant transport, reaction, and heat conduction. For example, Liang et al [ 14 ] proposed the fractal theory of porous media to quantify the effective electrolyte diffusivity in porous media with consideration of the electrical double layer (EDL) effects.…”

Section: Introductionmentioning

confidence: 99%

A Molecular Model of PEMFC Catalyst Layer: Simulation on Reactant Transport and Thermal Conduction

Wang

et al. 2021

Membranes

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Minimizing platinum (Pt) loading while reserving high reaction efficiency in the catalyst layer (CL) has been confirmed as one of the key issues in improving the performance and application of proton exchange membrane fuel cells (PEMFCs). To enhance the reaction efficiency of Pt catalyst in CL, the interfacial interactions in the three-phase interface, i.e., carbon, Pt, and ionomer should be first clarified. In this study, a molecular model containing carbon, Pt, and ionomer compositions is built and the radial distribution functions (RDFs), diffusion coefficient, water cluster morphology, and thermal conductivity are investigated after the equilibrium molecular dynamics (MD) and nonequilibrium MD simulations. The results indicate that increasing water content improves water aggregation and cluster interconnection, both of which benefit the transport of oxygen and proton in the CL. The growing amount of ionomer promotes proton transport but generates additional resistance to oxygen. Both the increase of water and ionomer improve the thermal conductivity of the C. The above-mentioned findings are expected to help design catalyst layers with optimized Pt content and enhanced reaction efficiency, and further improve the performance of PEMFCs.

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Section: Introductionmentioning

confidence: 99%

A Molecular Model of PEMFC Catalyst Layer: Simulation on Reactant Transport and Thermal Conduction

Wang

et al. 2021

Membranes

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Boosting Oxygen and Peroxide Reduction Reactions on PdCu Intermetallic Cubes

et al. 2020

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Palladium‐based nanocatalysts have the potential to replace platinum‐based catalysts for fuel‐cell reactions in alkaline electrolytes, especially PdCu intermetallic nanoparticles with high electrochemical activity and stability. However, unlike the synthetic methods for obtaining the nanoparticles, the effect of PdCu shape on the performance is relatively less well studied. Here, we demonstrate the facet dependence of PdCu intermetallics on the oxygen reduction reaction (ORR) and peroxide reduction, and reveal that the {100} dominant PdCu cubes have a much higher ORR mass activity and specific activity than spheres at 0.9 V vs. RHE, which is four and five times that of commercial Pd/C and Pt/C catalysts, respectively, and show only a 31.7 % decay after 30 000 cycles in the stability test. Moreover, cubic PdCu nanoparticles show higher peroxide electroreduction activity than Pd cubes and PdCu spheres. Density functional theory (DFT) calculation reveals that the huge difference originates from the reduction in oxygen adsorption energy and energy barrier of peroxide decomposition on the ordered {100} PdCu surface. Given the relationship between the shape and electrochemical performance, this study will contribute to further research on electrocatalytic improvements of catalysts in alkaline environments.

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A Non‐Pt Electronically Coupled Semiconductor Heterojunction for Enhanced Oxygen Reduction Electrocatalytic Property

Cited by 2 publications

References 34 publications

A Molecular Model of PEMFC Catalyst Layer: Simulation on Reactant Transport and Thermal Conduction

A Molecular Model of PEMFC Catalyst Layer: Simulation on Reactant Transport and Thermal Conduction

Boosting Oxygen and Peroxide Reduction Reactions on PdCu Intermetallic Cubes

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