Journal
CONDENSED MATTER
Volume 4, Issue 3, Pages -Publisher
MDPI
DOI: 10.3390/condmat4030065
Keywords
hexagonal boron nitride; single atom catalyst; CO oxidation; catalysis
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Funding
- National Natural Science Foundation of China [21673087, 21873032]
- Huazhong University of Science and Technology [2006013118, 3004013105]
- Fundamental Research Funds for the Central Universities [2019kfyRCPY116]
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We evaluated isolated transition metal atoms (Sc, Ti, V, Cr, Mn, and Ni) embedded in hexagonal-BN as novel single atom catalysts for CO oxidation. We predicted that embedded Ni atoms should have superior performance for this task. Ti, V, and Mn bind CO2 too strongly and so the reaction will not proceed smoothly. We studied the detailed reaction processes for Sc, Cr, and Ni. The Langmuir-Hinshelwood (LH), Eley-Rideal (ER), and the new termolecular Eley-Rideal (TER) processes for CO oxidation were investigated. Sc was not effective. Cr primarily used the ER process, although the barrier was relatively large at 1.30 eV. Ni was the best of the group, with a 0.44 eV barrier for LH, and a 0.47 eV barrier for TER. Therefore, we predicted that the LH and TER processes could operate at relatively low temperatures between 300 and 500 K.
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