Journal
MATERIALS TODAY COMMUNICATIONS
Volume 24, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.mtcomm.2020.101322
Keywords
Two-Dimensional porphyrin sheet; Single-Atom catalysts; Density functional theory; CO oxidation
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Funding
- Tianyou Youth Talent Lift Program of Lanzhou Jiaotong University
- Joint Innovation Fund Program of Lanzhou Jiaotong University-Tianjin University [2019055]
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The mechanism of CO oxidation on two-dimensional porphyrin sheet (TDPS)-supported single atom manganese was studied using density functional theory with dispersion (DFT-D). The molecular dynamics (MD) simulation based on the first principles has been used for confirming Mn-TDPS stability. The energetic calculations indicated that CO and O-2 were favorable to co-adsorb at the active center. Eley-Rideal, Langmuir-Hinshelwood (LH), and tri-molecular Eley-Rideal (TER) mechanisms were used to investigate the reaction pathways of CO oxidation on the Mn-TDPS. Results indicated that the LH and TER reaction mechanisms were feasible due to the small energy barrier of the rate-determining step. Moreover, the oxidation states of the active center of Mn-TDPS affected the reaction barrier and reaction heat, which was unfavorable for CO oxidation in Mn-TDPS. These results findings suggested that Mn-TDPS could be a high activity catalyst for CO oxidation.
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