TY  - JOUR
AU  - Sredojević, Dušan
AU  - Belić, Milivoj R.
AU  - Šljivančanin, Željko
PY  - 2022
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/10296
AB  - Despite ample studies devoted to single-atom catalysts (SACs) based on two-dimensional materials, their structural robustness under atmospheric conditions has not been addressed so far. Using density functional theory, we examined the structural stability of metal adatoms embedded into mono-atomic vacancies of graphene and hexagonal boron nitride (h-BN) in the presence of oxygen molecules. We considered 30 different elements from the periodic table, including early- and late transition as well as noble metals. We found that the highest stability occurs in SACs with a missing B atom in h-BN, utilized as the trapping site for metal adatoms. The structural stability is preserved for most of the transition metals embedded into mono-atomic vacancies of graphene. The least stable are SACs formed when metal binding occurs at the missing N atom in h-BN. We found that a general picture of the structural stability of SACs in the oxygen environment can be provided from the comparison of binding energies of O and metal atoms at three defected surfaces. A refined understanding of the structural stability of SACs requires coadsorption of metal and O atoms and a closer inspection of electronic properties of metal atoms and mono-atomic point defects at graphene and h-BN, which is also presented here.
T2  - The Journal of Physical Chemistry C
T1  - Single-Atom Catalysts Supported by Graphene and Hexagonal Boron Nitride: Structural Stability in the Oxygen Environment
VL  - 126
IS  - 20
SP  - 8637
EP  - 8644
DO  - 10.1021/acs.jpcc.2c01823
ER  - 

@article{
author = "Sredojević, Dušan and Belić, Milivoj R. and Šljivančanin, Željko",
year = "2022",
abstract = "Despite ample studies devoted to single-atom catalysts (SACs) based on two-dimensional materials, their structural robustness under atmospheric conditions has not been addressed so far. Using density functional theory, we examined the structural stability of metal adatoms embedded into mono-atomic vacancies of graphene and hexagonal boron nitride (h-BN) in the presence of oxygen molecules. We considered 30 different elements from the periodic table, including early- and late transition as well as noble metals. We found that the highest stability occurs in SACs with a missing B atom in h-BN, utilized as the trapping site for metal adatoms. The structural stability is preserved for most of the transition metals embedded into mono-atomic vacancies of graphene. The least stable are SACs formed when metal binding occurs at the missing N atom in h-BN. We found that a general picture of the structural stability of SACs in the oxygen environment can be provided from the comparison of binding energies of O and metal atoms at three defected surfaces. A refined understanding of the structural stability of SACs requires coadsorption of metal and O atoms and a closer inspection of electronic properties of metal atoms and mono-atomic point defects at graphene and h-BN, which is also presented here.",
journal = "The Journal of Physical Chemistry C",
title = "Single-Atom Catalysts Supported by Graphene and Hexagonal Boron Nitride: Structural Stability in the Oxygen Environment",
volume = "126",
number = "20",
pages = "8637-8644",
doi = "10.1021/acs.jpcc.2c01823"
}

Sredojević, D., Belić, M. R.,& Šljivančanin, Ž.. (2022). Single-Atom Catalysts Supported by Graphene and Hexagonal Boron Nitride: Structural Stability in the Oxygen Environment. in The Journal of Physical Chemistry C, 126(20), 8637-8644.
https://doi.org/10.1021/acs.jpcc.2c01823

Sredojević D, Belić MR, Šljivančanin Ž. Single-Atom Catalysts Supported by Graphene and Hexagonal Boron Nitride: Structural Stability in the Oxygen Environment. in The Journal of Physical Chemistry C. 2022;126(20):8637-8644.
doi:10.1021/acs.jpcc.2c01823 .

Sredojević, Dušan, Belić, Milivoj R., Šljivančanin, Željko, "Single-Atom Catalysts Supported by Graphene and Hexagonal Boron Nitride: Structural Stability in the Oxygen Environment" in The Journal of Physical Chemistry C, 126, no. 20 (2022):8637-8644,
https://doi.org/10.1021/acs.jpcc.2c01823 . .