(228f) Tuning the in-Situ Stability of Single Atom Catalysts Supported on Defective Hexagonal Boron Nitride
AIChE Annual Meeting
2020
2020 Virtual AIChE Annual Meeting
Catalysis and Reaction Engineering Division
Catalysis on Low Dimensional Materials I: Carbides and Nitrides
Monday, November 16, 2020 - 9:00am to 9:15am
We employ planewave density functional theory (DFT) calculations to construct a comprehensive database of stable single-atom catalysts supported on defective hexagonal boron nitride (h-BN) monolayers. By systematically screening the stability of more than two dozens transition and post-transition metal atoms, considering different h-BN defect topologies, we identified several potential candidates for stable SACs.
Importantly, we present results on the activity and stability of various SAC/h-BN in the context of CO oxidation.
[1] Liu J., ACS Catal., 7, 34â59 (2017)
[2] Kropp T., Zhuole L., Zhao L., Chin Y-H. C., Mavrikakis M., ACS Catal. 9, 1595â1604 (2019)
[3] Qiao B., Yang X., Allard L.F., Jiang Z., Cui Y., Liu J., Li J., Zhang T., Nat. Chem., 3, 634â641 (2011)
[4] Tang Y., Asokan C., Xu M., Graham G.W., Pan X., Cristopher P., Li J., Sautet P., Nat. Commun, 10, 4488 (2019)
[5] DeRita L., Resasco J., Dai S., Boubnov A., Thang H.V., Hoffman A. S., Ro I., Graham G. W., Bare S. R., Pacchioni G., Pan X., Cristopher P.,18, 746â751 (2019)