Non-noble metal single-atom catalyst with MXene support: Fe1/Ti2CO2 for CO oxidation
نویسندگان
چکیده
MXenes have attracted considerable attention owing to their versatile and excellent physicochemical properties. Especially, they potential applications as robust support for single atom catalysts. Here, quantum chemical studies with density functional theory are carried out systematically investigate the geometries, stability, electronic properties of oxygen functionalized Ti2C (Ti2CO2) supported single-atom catalysts M1/Ti2CO2 (M = Fe, Co, Ni, Cu Ru, Rh, Pd, Ag Os, Ir, Pt, Au). A new non-noble metal SAC Fe1/Ti2CO2 has been found show catalytic performance low-temperature CO oxidation after screening group 8-11 transition metals. We find that O2 adsorption on Fe1 is favorable. Accordingly, five possible mechanisms this catalyst evaluated, including Eley-Rideal, Langmuir-Hinshelwood, Mars–van Krevelen, Termolecular Langmuir-Hinshelwood (TLH) mechanisms. Based calculated reaction energies different pathways, shows kinetics via TLH mechanism, distinct low-energy barrier (0.20 eV) rate-determining step. These results demonstrate MXene highly promising 2D materials building
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ژورنال
عنوان ژورنال: Chinese Journal of Catalysis
سال: 2022
ISSN: ['0253-9837', '1872-2067']
DOI: https://doi.org/10.1016/s1872-2067(21)64027-5