2015
DOI: 10.1016/j.electacta.2015.01.136
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Theoretical modeling of the PEMFC catalyst layer: A review of atomistic methods

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Cited by 16 publications
(10 citation statements)
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“…The decrease in the overlapping of energy levels increases the energy separation between adjacent levels. The energy level spacings are large for Pt 4 and Pt 13 , indicating their more molecular-type character.…”
Section: Electronic Propertiesmentioning
confidence: 99%
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“…The decrease in the overlapping of energy levels increases the energy separation between adjacent levels. The energy level spacings are large for Pt 4 and Pt 13 , indicating their more molecular-type character.…”
Section: Electronic Propertiesmentioning
confidence: 99%
“…Polymer electrolyte fuel cells (PEFCs) have been widely investigated as technologies for the transportation sector [1][2][3][4][5][6], portable power generation [5], and residential co-generation systems [1,3,4,6] because of their environmentally friendly operation [1,3,4,6], modularity [4], and high energy conversion efficiency [1,2,5,6]. However, some long-standing issues remain, including the high cost of platinum (Pt), unreliable performance, and poor durability, which are major impediments to largescale commercialization of the PEFC [1,2,4,5,[7][8][9][10]. Pt and Pt-based alloys are generally the most used catalysts for PEFC because Pt exhibits the highest catalytic activity for the oxygen reduction reaction (ORR), chemical stability, high exchange current density, and superior work function [10].…”
Section: Introductionmentioning
confidence: 99%
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“…It is worth to mention that the review presented is very brief and there are other extensive reviews that should be consulted [48,49]. Besides, from the works reviewed above, it should be remarked that it seems that one key property for catalytic activity is the adsorption energy of key intermediate molecules, which can be used to search better catalysts for a determined reaction.…”
Section: Using Dft To Study Heterogeneous Catalysis In Pemfcsmentioning
confidence: 99%
“…According to literature, there are four possible modes of oxygen binding to transition metal macrocyclic complexes [50,51], namely, side-on, end-on, bridge, and trans modes. Among them, the side-on and end-on modes are the primary binding modes of dioxygen to MPcs.…”
Section: Oxygen Adsorptionmentioning
confidence: 99%