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Efficient Screening...
Efficient Screening of Bi-Metallic Electrocatalysts for Glycerol Valorization
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- Campos dos Santos, Egon (författare)
- Stockholms universitet,Fysikum,SLAC National Accelerator Laboratory, United States of America,Stockholm Univ, AlbaNova Univ Ctr, Dept Phys, SE-10691 Stockholm, Sweden.;SLAC Natl Accelerator Lab, SUNCAT Ctr Interface Sci & Catalysis, 2575 Sand Hill Rd, Menlo Pk, CA 94025 USA.
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- Barros Neves de Araujo, Rafael (författare)
- Stockholms universitet,Fysikum,Stockholm Univ, AlbaNova Univ Ctr, Dept Phys, SE-10691 Stockholm, Sweden.
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- Valter, Mikael (författare)
- Stockholms universitet,Fysikum,Stockholm Univ, AlbaNova Univ Ctr, Dept Phys, SE-10691 Stockholm, Sweden.
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- Salazar-Alvarez, German (författare)
- Uppsala universitet,Institutionen för materialvetenskap
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- Johnsson, Mats (författare)
- Stockholms universitet,Institutionen för material- och miljökemi (MMK),Stockholm Univ, Dept Mat & Environm Chem, Arrhenius Lab, SE-10691 Stockholm, Sweden.
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- Bajdich, Michal (författare)
- SLAC Natl Accelerator Lab, SUNCAT Ctr Interface Sci & Catalysis, 2575 Sand Hill Rd, Menlo Pk, CA 94025 USA.
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- Abild-Pedersen, Frank (författare)
- SLAC Natl Accelerator Lab, SUNCAT Ctr Interface Sci & Catalysis, 2575 Sand Hill Rd, Menlo Pk, CA 94025 USA.
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- Pettersson, Lars Gunnar Moody (författare)
- Stockholms universitet,Fysikum,Stockholm Univ, AlbaNova Univ Ctr, Dept Phys, SE-10691 Stockholm, Sweden.
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(creator_code:org_t)
- Elsevier BV, 2021
- 2021
- Engelska.
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Ingår i: Electrochimica Acta. - : Elsevier BV. - 0013-4686 .- 1873-3859. ; 398
- Relaterad länk:
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https://doi.org/10.1...
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https://doi.org/10.1...
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https://uu.diva-port... (primary) (Raw object)
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https://urn.kb.se/re...
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https://doi.org/10.1...
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https://urn.kb.se/re...
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Abstract
Ämnesord
Stäng
- Glycerol is a byproduct of biodiesel production and, as such, it is of limited economic value. By means of electrooxidation, glycerol can be used as a feedstock for scalable hydrogen production, in addition to conversion to value-added products. The development of novel and efficient catalytic electrode materials for the anodic side of the reaction is a key towards a hydrogen-based energy economy. In the present study, a computational screening protocol combining DFT, scaling relations, and microkinetic modeling allows for a rational selection of novel catalysts that can deliver efficient glycerol electrooxidation, low cost of production, and environmental sustainability. Activity and chemical selectivity towards hydrogen production on pure metal catalysts is discussed in terms of volcano-shaped plots. We find that the selectivity in the glycerol oxidation reaction is influenced by a different energy landscape when in the presence of water and best classified by a comparison of O-H and C-H bond-breaking barriers. In addition, we screened 3570 bi-metallic catalysts in the AB (L1(0)) and A(3)B (L1(2)) ordered structures for activity, stability, price, and toxicity. By filtering based on the criteria for toxicity, resistance to oxidation, miscibility, and price, we have identified 5 L1(0) structured catalysts (AgPd, AuPd, PtSb, CuPt, and AgPt) and 20 L1(2) catalysts (Ga3Ta, In3Ta, Ir3W, Ir3Mo, Cu3Pt, Ir3Ta, Ir3Re, Pd3Bi, Pd3Cu, Pd3W, Pd3Co, Pd3Sn, Pd3Mo, Pd3Ag, Pd3Ga, Pd3Ta, Au3Ru, Pd3In, Au3Ir, and Pd3Au) that are all predicted to show high activity. We also identify an additional 37 L1(0) and 92 L1(2) structured electrocatalysts with an anticipated medium-high activity.
Ämnesord
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
- NATURVETENSKAP -- Kemi -- Fysikalisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Physical Chemistry (hsv//eng)
Nyckelord
- Biodiesel Industry
- Glycerol Eletrochemical Valorization
- Microkinetic Modeling
- Computational Screening Method
- Bi-metallic electrodes
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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