Tuning the in-Situ Stability of Single Atom Catalysts Supported on Defective Hexagonal Boron Nitride

Supported single atom catalysts (SACs), have recently gained increased interest [1-3]. The efficient synthesis of SACs requires the use of strongly binding supports, which are able to stabilize the atomic species and minimize sintering under reaction conditions. The local coordination of SACs and the reactive environment play an important role in determining the stability of atomically dispersed catalysts [4,5].

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.

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[2] Kropp T., Zhuole L., Zhao L., Chin Y-H. C., Mavrikakis M., ACS Catal. 9, 1595–1604 (2019)

[3] Qiao B., Yang X., Allard L.F., Jiang Z., Cui Y., Liu J., Li J., Zhang T., Nat. Chem., 3, 634–641 (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, 746–751 (2019)