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- 01HRSK8J4TMCG78DJ2Z3KVHHN6 classification A1.
- 01HRSK8J4TMCG78DJ2Z3KVHHN6 date "2023".
- 01HRSK8J4TMCG78DJ2Z3KVHHN6 language "eng".
- 01HRSK8J4TMCG78DJ2Z3KVHHN6 type journalArticle.
- 01HRSK8J4TMCG78DJ2Z3KVHHN6 hasPart 01J9VEXN05R7A1SZEFV8W26JN7.pdf.
- 01HRSK8J4TMCG78DJ2Z3KVHHN6 subject "Chemistry".
- 01HRSK8J4TMCG78DJ2Z3KVHHN6 subject "Technology and Engineering".
- 01HRSK8J4TMCG78DJ2Z3KVHHN6 doi "10.3390/catal13111390".
- 01HRSK8J4TMCG78DJ2Z3KVHHN6 issn "2073-4344".
- 01HRSK8J4TMCG78DJ2Z3KVHHN6 issue "11".
- 01HRSK8J4TMCG78DJ2Z3KVHHN6 volume "13".
- 01HRSK8J4TMCG78DJ2Z3KVHHN6 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.".
- 01HRSK8J4TMCG78DJ2Z3KVHHN6 author 93a5f36e-b3fa-11ee-b49e-9354252153da.
- 01HRSK8J4TMCG78DJ2Z3KVHHN6 author urn:uuid:ef508c92-8434-48f7-93c2-65b9d71cfdde.
- 01HRSK8J4TMCG78DJ2Z3KVHHN6 dateCreated "2024-03-12T15:07:28Z".
- 01HRSK8J4TMCG78DJ2Z3KVHHN6 dateModified "2024-12-12T21:03:44Z".
- 01HRSK8J4TMCG78DJ2Z3KVHHN6 name "Atomic-scale insights into carbon dioxide hydrogenation over bimetallic iron–cobalt catalysts : a density functional theory study".
- 01HRSK8J4TMCG78DJ2Z3KVHHN6 pagination urn:uuid:70393974-dba8-40e0-a7a0-534f56391866.
- 01HRSK8J4TMCG78DJ2Z3KVHHN6 sameAs LU-01HRSK8J4TMCG78DJ2Z3KVHHN6.
- 01HRSK8J4TMCG78DJ2Z3KVHHN6 sourceOrganization urn:uuid:735256a9-fcec-402d-b43b-d8eed8fb7e68.
- 01HRSK8J4TMCG78DJ2Z3KVHHN6 type A1.