Phosphine-borane catalysts for CO2 activation and reduction: a computational study
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F22%3A00558547" target="_blank" >RIV/61388963:_____/22:00558547 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.1080/00268976.2022.2087566" target="_blank" >https://doi.org/10.1080/00268976.2022.2087566</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1080/00268976.2022.2087566" target="_blank" >10.1080/00268976.2022.2087566</a>
Alternative languages
Result language
angličtina
Original language name
Phosphine-borane catalysts for CO2 activation and reduction: a computational study
Original language description
CO2 conversion to value-added chemicals requires efficient catalytic CO2 reduction. Activation of CO2 using 14 phosphine-borane frustrated Lewis pair catalysts was done computationally using B3LYP-D3/6-31++G(d,p)/PCM/THF and M06-2X/6-311++G(d,p)/PCM/THF methods. We designed 14 catalysts, 12 of which exhibit better catalytic activity towards CO2 activation. Moreover, the catalytic mechanisms of compounds 12 and 4 were predicted, and they showed an efficient catalytic system for CO2 reduction to CO, HCHO and HCOOH. Catalysts 2, 3 and 4, with the same methylene linker, have activation energies of 20.5, 18.3 and 10.4 kcal/mol, respectively. This indicates that the catalytic activity of the compound is highly influenced by the ligand bound to borane and phosphine. Compound 4 with the CO2 activation energy of 10.4 kcal/mol is the most efficient catalyst for CO2 activation ever reported among phosphine-borane catalysts. The energy barriers for H-2 activation with catalyst 12 (ΔG(double dagger) = 26.6 kcal/mol) and 4 (ΔG(double dagger) = 34.0 kcal/mol) are higher than the HCOOH releasing activation energy. The designed compounds will help to synthesise efficient metal-free phosphine-borane catalysts. Our results also indicate that phosphine-borane catalysts are promising candidates for CO2 reduction and direct hydrogenation.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
—
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2022
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Molecular Physics
ISSN
0026-8976
e-ISSN
1362-3028
Volume of the periodical
120
Issue of the periodical within the volume
12
Country of publishing house
GB - UNITED KINGDOM
Number of pages
14
Pages from-to
e2087566
UT code for WoS article
000812105300001
EID of the result in the Scopus database
2-s2.0-85131957503