A computational mechanistic insight into H2 activation and CO2 reduction over β-Diketiminato-ligated group 13 metal complexes
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Catalysis"
DOI: 10.1016/j.jcat.2019.03.029
Abstract: Abstract The mechanisms of the cascade H2 activation and CO2 reduction over the β-Diketiminato (BDI)-ligated group 13 metal complexes were studied by the density functional theory (DFT) in the framework of ONIOM method. For the… read more here.
Keywords: activation; activation co2; co2 reduction; group ... See more keywords
Unveiling the Role of Ligand Assistance in H2 Activation and CO2 Hydrogenation Catalyzed by an Iridium Complex: A DFT Study.
Sign Up to like & getrecommendations! Published in 2025 at "Inorganic chemistry"
DOI: 10.1021/acs.inorgchem.5c01506
Abstract: Density functional theory (DFT) calculations were employed to elucidate the mechanistic pathways of hydrogen activation and CO2 addition mediated by a novel iridium catalyst. The results demonstrate that hydrogen activation proceeds efficiently via an oxidative… read more here.
Keywords: activation co2; dft; addition; hydrogen activation ... See more keywords
Activation of CO2 on Copper Surfaces: The Synergy between Electric Field, Surface Morphology, and Excess Electrons
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.0c00778
Abstract: In this work, we use density functional theory calculations to study the combined effect of external electric fields, surface morphology, and surface charge on CO2 activation over Cu(111), Cu(211),... read more here.
Keywords: activation co2; morphology; co2 copper; surface morphology ... See more keywords
Built-in Electric Field Promotes Interfacial Adsorption and Activation of CO2 for C1 Products over a Wide Potential Window.
Sign Up to like & getrecommendations! Published in 2024 at "ACS nano"
DOI: 10.1021/acsnano.4c01190
Abstract: The unsatisfactory adsorption and activation of CO2 suppress electrochemical reduction over a wide potential window. Herein, the built-in electric field (BIEF) at the CeO2/In2O3 n-n heterostructure realizes the C1 (CO and HCOO-) selectivity over 90.0%… read more here.
Keywords: activation co2; potential window; wide potential; co2 ... See more keywords
Cooperative Activation of CO2 and Epoxide by a Heterobinuclear Al-Fe Complex via Radical Pair Mechanisms.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.1c13108
Abstract: Activation of inert molecules like CO2 is often mediated by cooperative chemistry between two reactive sites within a catalytic assembly, the most common form of which is Lewis acid/base bifunctionality observed in both natural metalloenzymes… read more here.
Keywords: radical pair; cooperative activation; heterobinuclear complex; activation co2 ... See more keywords
Recent advances in cooperative activation of CO2 and N2O by bimetallic coordination complexes or binuclear reaction pathways.
Sign Up to like & getrecommendations! Published in 2022 at "Dalton transactions"
DOI: 10.1039/d2dt00210h
Abstract: The gaseous small molecules, CO2 and N2O, play important roles in climate change and ozone layer depletion, and they hold promise as underutilized reagents and chemical feedstocks. However, productive transformations of these heteroallenes are difficult… read more here.
Keywords: activation co2; co2 n2o; recent advances; cooperative activation ... See more keywords
Activation of CO2 assimilation during photosynthetic induction is slower in C4 than in C3 photosynthesis in three phylogenetically controlled experiments
Sign Up to like & getrecommendations! Published in 2023 at "Frontiers in Plant Science"
DOI: 10.3389/fpls.2022.1091115
Abstract: Introduction Despite their importance for the global carbon cycle and crop production, species with C4 photosynthesis are still somewhat understudied relative to C3 species. Although the benefits of the C4 carbon concentrating mechanism are readily… read more here.
Keywords: photosynthetic induction; activation co2; assimilation photosynthetic; co2 assimilation ... See more keywords