{"title":"High Selectivity in CO2 Reduction to CO Using Metal-Decorated C3N4 Nanotubes","authors":"Chi-You Liu, Elise Yu-Tzu Li","doi":"10.1021/acsaem.4c01922","DOIUrl":null,"url":null,"abstract":"An important aspect of the CO<sub>2</sub> reduction reaction (CO2RR) is to inhibit the H<sub>2</sub> evolution reaction (HER) at the electrodes and to increase the formation of other valuable carbon products. In principle, a higher CO product selectivity allows for a higher amount of C<sub>2+</sub> products in the CO2RR. Here, we report a material, the metal-decorated C<sub>3</sub>N<sub>4</sub> nanotubes (M<sub><i>n</i></sub>/CNNTs, <i>n</i> = 1 and 4), which exhibits high CO selectivity and low HER probabilities. Our DFT calculations indicate that this catalyst system strongly activates the CO<sub>2</sub> molecule through a unique adsorption site on the surface, which then undergoes the COOH intermediate transformation to CO. The results show that the single Fe or Cu atom combined with the armchair-type CNNTs shows the best CO selectivity with low CO2RR overpotentials (<0.4 V), signifying an opportunity for efficient and economical CO<sub>2</sub> conversion for future applications.","PeriodicalId":4,"journal":{"name":"ACS Applied Energy Materials","volume":null,"pages":null},"PeriodicalIF":5.4000,"publicationDate":"2024-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"ACS Applied Energy Materials","FirstCategoryId":"88","ListUrlMain":"https://doi.org/10.1021/acsaem.4c01922","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
An important aspect of the CO2 reduction reaction (CO2RR) is to inhibit the H2 evolution reaction (HER) at the electrodes and to increase the formation of other valuable carbon products. In principle, a higher CO product selectivity allows for a higher amount of C2+ products in the CO2RR. Here, we report a material, the metal-decorated C3N4 nanotubes (Mn/CNNTs, n = 1 and 4), which exhibits high CO selectivity and low HER probabilities. Our DFT calculations indicate that this catalyst system strongly activates the CO2 molecule through a unique adsorption site on the surface, which then undergoes the COOH intermediate transformation to CO. The results show that the single Fe or Cu atom combined with the armchair-type CNNTs shows the best CO selectivity with low CO2RR overpotentials (<0.4 V), signifying an opportunity for efficient and economical CO2 conversion for future applications.
期刊介绍:
ACS Applied Energy Materials is an interdisciplinary journal publishing original research covering all aspects of materials, engineering, chemistry, physics and biology relevant to energy conversion and storage. The journal is devoted to reports of new and original experimental and theoretical research of an applied nature that integrate knowledge in the areas of materials, engineering, physics, bioscience, and chemistry into important energy applications.