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https://hdl.handle.net/11147/14111
Title: | Atomic-scale insights into carbon dioxide hydrogenation over bimetallic iron-cobalt catalysts: A density functional theory study | Authors: | Tuncer, Dilan Kızılkaya, Ali Can |
Keywords: | Cobalt Iron Bimetallic catalysts Fischer-Tropsch synthesis Carbon dioxide hydrogenation Density functional theory |
Publisher: | MDPI | Abstract: | The conversion of carbon dioxide to fuels and chemicals is a promising long-term approach for mitigating CO2 emissions. Despite extensive experimental efforts, a fundamental understanding of the bimetallic catalytic structures that selectively produce the desired products is still lacking. Here, we report on a computational surface science approach into the effect of the Fe doping of Co(111) surfaces in relation to CO2 hydrogenation to C1 products. Our results indicate that Fe doping increases the binding strength of surface species but slightly decreases the overall catalytic activity due to an increase in the rate-limiting step of CO dissociation. FeCo(111) surfaces hinder hydrogenation reactions due to lower H coverages and higher activation energies. These effects are linked to the Lewis basic character of the Fe atoms in FeCo(111), leading to an increased charge on the adsorbates. The main effect of Fe doping is identified as the inhibition of oxygen removal from cobalt surfaces, which can be expected to lead to the formation of oxidic phases on bimetallic FeCo catalysts. Overall, our study provides comprehensive mechanistic insights related to the effect of Fe doping on the catalytic behavior and structural evolution of FeCo bimetallic catalysts, which can contribute to the rational design of bimetallic catalysts. | URI: | https://doi.org/10.3390/catal13111390 https://hdl.handle.net/11147/14111 |
ISSN: | 2073-4344 |
Appears in Collections: | Chemical Engineering / Kimya Mühendisliği Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection |
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File | Size | Format | |
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AtomicScale-Insights.pdf | 11.81 MB | Adobe PDF | View/Open |
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