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

IF 6.2 2区化学 Q1 CHEMISTRY, MULTIDISCIPLINARY Communications Chemistry Pub Date : 2025-02-23 DOI:10.1038/s42004-025-01413-5

Cesar Catizane, Ying Jiang, Joy Sumner

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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.

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芳香族化合物混合物在双金属PtRu催化剂上的电化学加氢机理。

有机化合物的高效电化学加氢（ECH）对于可持续发展、促进化学原料循环和合成燃料生产至关重要。本研究使用碳负载PtRu催化剂，在不同的初始浓度、温度和电流密度下，研究了苯甲酸、苯酚、愈创木酚及其混合物（可升级油的关键成分）的ECH。苯酚的转化率最高（83.17%），法拉第效率（FE）为60%。以苯甲酸+苯酚为最优，转化率为64.19%，FE为74%，具有协同效应。值得注意的是，BA在所有条件下对环己烷羧酸（CCA）都具有100%的选择性。密度功能理论（DFT）计算表明，BA在阴极上的平行吸附（-1.12 eV）比垂直定位（-0.58 eV）更稳定，解释了CCA的高选择性。这些研究结果为实际热解油ECH的进一步发展奠定了基础。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Communications Chemistry Chemistry-General Chemistry

CiteScore

7.70

自引率

1.70%

发文量

146

审稿时长

13 weeks

期刊介绍： Communications Chemistry is an open access journal from Nature Research publishing high-quality research, reviews and commentary in all areas of the chemical sciences. Research papers published by the journal represent significant advances bringing new chemical insight to a specialized area of research. We also aim to provide a community forum for issues of importance to all chemists, regardless of sub-discipline.