Mechanisms of electrochemical hydrogenation of aromatic compound mixtures over a bimetallic PtRu catalyst

Date published

2025-02-23

Free to read from

2025-03-14

Supervisor/s

Journal Title

Journal ISSN

Volume Title

Publisher

Springer

Department

Type

Article

ISSN

2399-3669

Format

Citation

Catizane C, Jiang Y, Sumner J. (2025) Mechanisms of electrochemical hydrogenation of aromatic compound mixtures over a bimetallic PtRu catalyst. Communications Chemistry, Volume 8, February 2025, Article number 56

Abstract

Efficient electrochemical hydrogenation (ECH) of organic compounds is essential for sustainability, promoting chemical feedstock circularity and synthetic fuel production. This study investigates the ECH of benzoic acid, phenol, guaiacol, and their mixtures, key components in upgradeable oils, using a carbon-supported PtRu catalyst under varying initial concentrations, temperatures, and current densities. Phenol achieved the highest conversion (83.17%) with a 60% Faradaic efficiency (FE). In mixtures, benzoic acid + phenol yielded the best performance (64.19% conversion, 74% FE), indicating a synergistic effect. Notably, BA consistently exhibited 100% selectivity for cyclohexane carboxylic acid (CCA) across all conditions. Density functional theory (DFT) calculations revealed that parallel adsorption of BA on the cathode (−1.12 eV) is more stable than perpendicular positioning (-0.58 eV), explaining the high selectivity for CCA. These findings provide a foundation for future developments in ECH of real pyrolysis oil.

Description

Software Description

Software Language

Github

Keywords

34 Chemical Sciences, 3406 Physical Chemistry, 34 Chemical sciences

DOI

Rights

Attribution 4.0 International

Relationships

Resources

Funder/s

Engineering and Physical Sciences Research Council
The authors would like to thank EPSRC (EP/T518104/1) and Cranfield University for their support.