Single-Atom Catalysts Supported by Graphene and Hexagonal Boron Nitride: Structural Stability in the Oxygen Environment
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2022
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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 e...nergies 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.
Извор:
The Journal of Physical Chemistry C, 2022, 126, 20, 8637-8644Финансирање / пројекти:
- Qatar National Research Fund [NPRP Grant No. 11S-1126-170033]
DOI: 10.1021/acs.jpcc.2c01823
ISSN: 1932-7447
WoS: 00082045140000
Scopus: 2-s2.0-85131143059
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Институција/група
VinčaTY - 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 . .