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Facile one-pot synthesis of CuCN by pulsed laser ablation in nitrile solvents and mechanistic studies using quantum chemical calculations
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Abstract
Binding energies of different nitrile solvents and their utilization for CuCN formation were investigated through quantum chemical calculations. A pulsed laser ablation in liquid (PLAL) method for CuCN synthesis was developed herein. Initially, the interaction between the pulsed laser and the Cu-target generated Cu-ions and electrons at the point of contact. The laser beam also exhibited sufficient energy to dissociate the bonds of the respective solvents. In the case of acetonitrile, the oxidized Cu-ions bonded with CN − to produce CuCN with a cube-like surface structure. Other nitrile solvents generated spherically-shaped Cu@graphitic carbon (Cu@GC) nanoparticles. Thus, the production of CuCN was favorable only in acetonitrile due to the availability of the cyano group immediately after the fragmentation of acetonitrile (CH 3 + and CN − ) under PLAL. Conversely, propionitrile and butyronitrile released large amounts of hydrocarbons, which deposited on Cu NPs surface to form GC layers. Following the encapsulation of Cu NPs with carbon shells, further interaction with the cyano group was not possible. Subsequently, theoretical study on the binding energies of nitrile solvents was confirmed by highly correlated basic sets of B3LYP and MP2 which results were consistent with the experimental outcomes. The findings obtained herein could be utilized for the development of novel metal–polymer materials.
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The formation mechanism was confirmed by theoretical quantum chemical calculations on binding energy of various nitrile solvents.
“The formation mechanism was also confirmed by the theoretical quantum chemical calculations on the binding energy of various nitrile solvents, as presented in Fig. 933.”
From Fundamentals and comprehensive insights on pulsed laser synthesis of advanced materials for diverse photo- and electrocatalytic applications (2022) · cites this paper as [33]
Cube-like CuCN was formed by reaction of oxidized Cu ions with CN− groups obtained by dissociation of ACN, whereas other nitriles (propionitrile and butyronitrile) produced spherical graphitic-carbon-covered Cu-NPs (Cu@GC NPs).
“The cube-like CuCN was formed by the reaction of oxidized Cu ions with CN− groups obtained by the dissociation of ACN, whereas other nitriles (propionitrile and butyronitrile) produced spherical graphitic-carbon-covered Cu-NPs (Cu@GC NPs).”
From Fundamentals and comprehensive insights on pulsed laser synthesis of advanced materials for diverse photo- and electrocatalytic applications (2022) · cites this paper as [33]
Formation of CuCN occurs in ACN only due to easy accessibility of CN− group after dissociation of ACN into CH3+ and CN− by PLA, whereas propionitrile and butyronitrile generate hydrocarbons in large amounts that deposit as GC layers and hinder interaction of CN− with Cu-NPs.
“Thus, the formation of CuCN occurs in ACN only due to the easy accessibility of the CN− group after the dissociation of ACN into CH3+ and CN− by PLA, whereas propionitrile and butyronitrile solvents generate hydrocarbons in large amounts, which can be deposited as GC layers on the surface of Cu-NPs and hinder the interaction of the CN− group with Cu-NPs.”
From Fundamentals and comprehensive insights on pulsed laser synthesis of advanced materials for diverse photo- and electrocatalytic applications (2022) · cites this paper as [33]
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Theerthagiri, J., Karuppasamy, K., Lee, S. J., Shwetharani, R., Kim, H.-S., Pasha, S. K. K., Ashokkumar, M., & Choi, M. Y. (2022) · Light: Science & Applications · doi:10.1038/s41377-022-00904-7 · Cited by 461
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Metadata
- Authors
- Begildayeva, T., Ahn, A., Naik, S. S., Lee, S. J., Theerthagiri, J., Kim, T. H., & Choi, M. Y.
- Affiliations
- Gyeongsang National University (KR)
- Korea Institute of Science & Technology Information (KR)
- Corresponding author
- Choi, Myong Yong
- Venue
- Scientific Reports
- Published
- 2021-07-13
- Volume
- 11
- Issue
- 1
- Pages
- 14389-14389
- ISSN
- 2045-2322 (ISSN-L)
- PMC
- PMC8277773
- OpenAlex
- W3129453476
- Cited by
- 27
- References
- 2
- Citations by year
- 2026: 5 · 2025: 4 · 2024: 5 · 2023: 6 · 2022: 6 · 2021: 1
- FWCI
- 1.37
- Type
- journal article
- Language
- en
- Open access
- gold
- doi.org
- Locations
- Scientific Reports (publishedVersion, cc-by)
- Research Square (acceptedVersion, cc-by)
- PubMed Central (publishedVersion, cc-by)
- PubMed (publishedVersion)
- DOAJ (DOAJ: Directory of Open Access Journals) (submittedVersion, cc-by-sa)
- Funders
- National Research Foundation of Korea (2019R1A2C1009871, 2020R1I1A1A01065748, 2019H1D3A1A01071209)
- Korea Basic Science Institute (2019R1A6C1010042)
- Topics
- Physical Sciences › Materials Science › Materials Chemistry › Laser-Ablation Synthesis of Nanoparticles
- Physical Sciences › Materials Science › Electronic, Optical and Magnetic Materials › Gold and Silver Nanoparticles Synthesis and Applications
- Physical Sciences › Materials Science › Materials Chemistry › Copper-based nanomaterials and applications
- Keywords
- copper cyanide, pulsed laser ablation in liquid, nitrile solvents, acetonitrile, propionitrile, butyronitrile, copper nanoparticles, cyano group, one-pot synthesis
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