Journal
CHEMPHYSCHEM
Volume 22, Issue 6, Pages 606-618Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cphc.202001021
Keywords
density functional theory; graphene-like material; NO and CO oxidation; single-atom catalyst; reaction mechanisms
Funding
- National Natural Science Foundation of China [61674053, 11904328, 62074053]
- Science & Technology Innovation Talents in Universities of Henan Province [18HASTIT030]
- key Young Teachers of Henan Province [2017GGJS179]
- Key Scientific Research Project of Henan College [20A140030, 21A140029]
- Key Technologies Researchand Development Program of Henan Province [202102210201, 212102210486]
- Aid program for Science and Technology Innovative Research Team and Open Research Fund of Zhengzhou Normal University
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The research investigates the performance of noble metal single-atom catalysts anchored on novel graphene-like supports, including gas sensitivity and catalytic activity. The results suggest differences in the behavior of Pt and Pd atoms on this type of support, providing guidance for exploring methods to remove toxic gas molecules.
Noble metal single-atom catalysts (NM-SACs) anchored at novel graphene-like supports has attracted enormous interests. Gas sensitivity, catalytic activity, and d-band centers of single NM (Pt and Pd) atoms at graphenylene (graphenylene-NM) are investigated using first-principle calculations. The adsorption geometries of gas reactants on graphenylene-NM sheets are analyzed. It is found that the adsorption energies of reactant species on graphenylene-Pt are larger than those on graphenylene-Pd, because the d-band center of the Pt atom is closeser to the Fermi level. The NO and CO oxidation reactions on graphenylene-NM are investigated via four catalytic mechanisms, including Langmuir-Hinshelwood (LH), Eley-Rideal (ER), New ER (NER), and termolecular ER (TER). The results show that the NO and CO oxidations via LH and TER mechanisms can occur owing to the relatively small energy barriers. Moreover, the interaction of 2NO+2CO via ER mechanism is the energetically more favorable reaction. Although the NO oxidation via the NER mechanism has rather low energy barriers, the reaction is unlikely to occur due to the low adsorption energy of O-2 compared with CO and NO. This research may provide guidance for exploring the catalytic performance of SACs on graphene-like materials to remove toxic gas molecules.
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