4.6 Article

Efficient Screening of Bi-Metallic Electrocatalysts for Glycerol Valorization

Journal

ELECTROCHIMICA ACTA
Volume 398, Issue -, Pages -

Publisher

PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.electacta.2021.139283

Keywords

Biodiesel Industry; Glycerol Eletrochemical Valorization; Microkinetic Modeling; Computational Screening Method; Bi-metallic electrodes

Funding

  1. Swedish Foundation for Strategic Research (SSF) [EM16-0010]
  2. Swedish National Infrastructure for Computing (SNIC) at the PDC center
  3. U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division, Catalysis Science Program
  4. Swedish Foundation for Strategic Research (SSF) [EM16-0010] Funding Source: Swedish Foundation for Strategic Research (SSF)

Ask authors/readers for more resources

In this study, a computational screening protocol was used to identify a series of efficient catalysts for glycerol electrooxidation and sustainable energy production.
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. (C) 2021 The Author(s). Published by Elsevier Ltd.

Authors

I am an author on this paper
Click your name to claim this paper and add it to your profile.

Reviews

Primary Rating

4.6
Not enough ratings

Secondary Ratings

Novelty
-
Significance
-
Scientific rigor
-
Rate this paper

Recommended

No Data Available
No Data Available