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Metals 2019, 9(2), 227; https://doi.org/10.3390/met9020227

Adsorption Energy Shifts for Oxygen and Hydroxyl on 4-atom Metal-Decorated Graphene Catalysts Via Solvation, pH, and Substrate Dopants: Effects on ORR Activity

Department of Chemical Engineering, Villanova University, White Hall 313, 800 E Lancaster Ave, Villanova, PA 19085, USA
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Received: 15 December 2018 / Revised: 1 February 2019 / Accepted: 2 February 2019 / Published: 14 February 2019
(This article belongs to the Special Issue Graphene-Metal Composite)
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Abstract

Recent literature results have highlighted the role of small transition metal and intermetallic nanoparticles supported on graphene as catalysts for many key applications in energy and commodity chemicals industries. Specifically, metal nanoparticle catalysts down to sizes of 4 and even 1 (single atom catalysts) on graphene have been studied for the Oxygen Reduction Reaction (ORR). A recent study showed that 4-atom transition metal intermetallic nanoparticles (NP) on graphene (metal-decorated graphene (MDG)) even generate a predictive Volcano Plot for ORR activity. Initial results from that study were not completely explained, and an expanded analysis and discussion built from that work is presented in this manuscript. Specifically, in this new work, the original Volcano Plot for 4-atom MDG NP catalysts for the ORR is analyzed for its counter-intuitive thermodynamic inversion between the rate limiting steps of O* hydrogenation and OH* hydrogenation. The Volcano Plot is then further studied for dependence on solvent correction energy, system pH, and with an initial probe on the sensitivity of descriptor values on doping of the graphene support via B and N atoms. Recommendations for optimum 4-atom MDG NP catalyst operation for the ORR are provided, and directions for future work and study are provided. View Full-Text
Keywords: metal-decorated graphene; ORR; DFT; nanocatalysis; electrochemistry; volcano plots metal-decorated graphene; ORR; DFT; nanocatalysis; electrochemistry; volcano plots
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).

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Rankin, R.B.; Lozano, T. Adsorption Energy Shifts for Oxygen and Hydroxyl on 4-atom Metal-Decorated Graphene Catalysts Via Solvation, pH, and Substrate Dopants: Effects on ORR Activity. Metals 2019, 9, 227.

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