Modeling with DFT and Chemical Descriptors Approach for the Development of Catalytic Alloys for PEMFCs

Pérez, Alejandro Escánez; Paz, Rafael Esteban Ribadeneira

doi:10.5772/intechopen.80922

Cited by 5 publications

(3 citation statements)

References 102 publications

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“…The formation and desorption of products, as well as mass transport (i.e., molecular diffusion) between catalyst surface and solution, all of which are convoluted at or near the surface of the catalysts, lead to higher catalyst efficiency, higher catalyst stability, and better scalability [214] (Figure 12). Material properties and process modeling with density functional theory (DFT) represents an accurate method to facilitate the study and computation design of materials and for the development of different electrochemical fuel cell technologies [215][216][217], mainly to achieve alternative methods for energy conversion. The kinetically sluggish cathodic oxygen reduction reaction (ORR) affects the massive development of PEMFCs.…”

Section: Electrocatalysts and Electrodesmentioning

confidence: 99%

Proton Exchange Membrane Fuel Cells (PEMFCs): Advances and Challenges

Tellez-Cruz¹,

et al. 2021

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The study of the electrochemical catalyst conversion of renewable electricity and carbon oxides into chemical fuels attracts a great deal of attention by different researchers. The main role of this process is in mitigating the worldwide energy crisis through a closed technological carbon cycle, where chemical fuels, such as hydrogen, are stored and reconverted to electricity via electrochemical reaction processes in fuel cells. The scientific community focuses its efforts on the development of high-performance polymeric membranes together with nanomaterials with high catalytic activity and stability in order to reduce the platinum group metal applied as a cathode to build stacks of proton exchange membrane fuel cells (PEMFCs) to work at low and moderate temperatures. The design of new conductive membranes and nanoparticles (NPs) whose morphology directly affects their catalytic properties is of utmost importance. Nanoparticle morphologies, like cubes, octahedrons, icosahedrons, bipyramids, plates, and polyhedrons, among others, are widely studied for catalysis applications. The recent progress around the high catalytic activity has focused on the stabilizing agents and their potential impact on nanomaterial synthesis to induce changes in the morphology of NPs.

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Section: Electrocatalysts and Electrodesmentioning

confidence: 99%

Proton Exchange Membrane Fuel Cells (PEMFCs): Advances and Challenges

Tellez-Cruz¹,

et al. 2021

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“…In the past two decades, the developed DFT has accelerated the establishment of design principles and activity descriptors based on surface electronic structure features. [24,[121][122][123] The structural effects related to tensile and compressive strain can modify the electronic bandwidth, which will alter electronic features, e.g., the metal d-band and O 2p-band centers (Figure 10). [124,125] The d-band center of a metal relative to the Fermi level is considered to govern the binding energy of adsorbates on the metal catalyst surfaces, such as *OOH, *O, and *OH.…”

Section: Lattice-strain Controlmentioning

confidence: 99%

Defect Electrocatalysts and Alkaline Electrolyte Membranes in Solid‐State Zinc–Air Batteries: Recent Advances, Challenges, and Future Perspectives

Zhang

et al. 2020

Small Methods

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Rechargeable zinc–air batteries (ZABs) have attracted much attention due to their promising capability for offering high energy density while maintaining a long operational lifetime. One of the biggest challenges in developing all‐solid‐state ZABs is to design suitable bifunctional air‐electrodes, which can efficiently catalyze the key oxygen reduction reaction (ORR)/oxygen evolution reaction (OER) electrochemical processes. The other one is to develop robust electrolyte membranes with high ionic conductivity and superb water retention capability. In this review, an in‐depth discussion of the challenges, mechanisms, and design strategies for the defect electrocatalyst and the electrolyte membrane in all‐solid‐state ZABs will be offered. In particular, the crucial defect engineering strategies to tune the ORR/OER catalysts are summarized, including direct controllable strategies: 1) atomically dispersed metal sites control, 2) vacancy defects control, and 3) lattice‐strain control, and the indirect strategies: 4) crystallographic structure control and 5) metal–carbon support interaction control. Moreover, the most recent progress in designing electrolyte membranes, including polyvinyl alcohol‐based membranes and gel polymer electrolyte membranes, is presented. Finally, the perspectives are proposed for rational design and fabrication of the desired air electrode and electrolyte membrane to improve the performance and prolong the lifetime of all‐solid‐state ZABs.

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“…Different effects on C-C bond cleavage of d-group elements have been reported: Rh [13,52], Ag [13,28,80] and Ni [21] facilitate C-C bond breaking, but Ru [52] and Cu [83] reduce and suppress, respectively, the C-C bond cleavage. By density functional theory (DFT) modeling of adsorption of CH, CO and CHCO, the reactivity of Pt and Pt 3 M surfaces (M = Rh, Re, Ru, Ni and Sn) for C-C bond cleavage in the simple CHCO moiety present in GLY oxidation intermediate species was studied [89]. Indeed, a relation between the adsorption energies of these molecules and activation energy for C-C bond cleavage was established, that is, the surfaces with higher adsorption energies of CH and CO have lower activation energy for C-C bond breaking.…”

Section: Pt-and Pd-and Au-based Binary/ternary Catalystsmentioning

confidence: 99%

Glycerol Electro-Oxidation in Alkaline Media and Alkaline Direct Glycerol Fuel Cells

Antolini¹

2019

Catalysts

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The low price, highly active triol structure, high volumetric energy density, simple storage and environment-friendly properties make glycerol a promising fuel for an alkaline direct alcohol fuel cell (ADAFC). Unlike other ADAFCs, alkaline direct glycerol fuel cells (ADGFCs) can be used either to generate only energy (the common use of fuel cells) or to produce both energy and valuable chemicals. This work presents an overview of catalysts for glycerol oxidation in alkaline media, and their use in ADGFCs. A particular attention was paid to binary and ternary catalysts able both to increase the selectivity to valuable C3 glycerol oxidation products, reducing the C-C bond cleavage, and simultaneously to enhance glycerol conversion.

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Modeling with DFT and Chemical Descriptors Approach for the Development of Catalytic Alloys for PEMFCs

Cited by 5 publications

References 102 publications

Proton Exchange Membrane Fuel Cells (PEMFCs): Advances and Challenges

Proton Exchange Membrane Fuel Cells (PEMFCs): Advances and Challenges

Defect Electrocatalysts and Alkaline Electrolyte Membranes in Solid‐State Zinc–Air Batteries: Recent Advances, Challenges, and Future Perspectives

Glycerol Electro-Oxidation in Alkaline Media and Alkaline Direct Glycerol Fuel Cells

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