Aspects of carbon dioxide utilization

Omae, Iwao

doi:10.1016/j.cattod.2006.02.024

Cited by 440 publications

(211 citation statements)

References 207 publications

(182 reference statements)

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“…Anyway, the energy barrier separating the dissociated state 7 from the trans 5 is very high, implying that such a transition should not occur. In order to investigate the isomerization of the di-formate complex, Ru(dmpe)(OCHO) 2 , we choose the C-Ru-C bond angle as second CV, where the C atoms are those of the formate group. The cis-diformate complex turns out to be very stable.…”

Section: Cis -Trans Isomerizationmentioning

confidence: 99%

“…[a]The measurements show that the cis-isomer 1 of the dihydride catalyst is predominant (94.5 %) with respect to the trans-isomer 4 (5.5 %). Under low CO 2 pressure (< 5 bar), two formate complexes appear, cis-Ru(dmpe) 2 (OCHO) 2 3 and trans-Ru(dmpe) 2 H(OCHO) 5. Instead, no evidence of the expected complex 2, i.e.…”

Section: Introductionmentioning

confidence: 99%

“…The utilization of CO 2 as a possible carbon source and as a medium for reaction and extraction processes has been increasingly investigated [1,2] , triggered by ever-growing environmental concerns [3,4] and scientific challenges to activate the rather inert molecule [5][6][7][8] . In the 1990s, several reactions based on CO 2 hydrogenation have been reported where CO 2 is used both as solvent and as reactant under supercritical conditions.…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Towards a Rational Design of Ruthenium CO₂ Hydrogenation Catalysts by Ab Initio Metadynamics

Urakawa

Iannuzzi

Hutter

et al. 2007

Chemistry A European J

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Complete reaction pathways relevant to CO2 hydrogenation by using a homogeneous ruthenium dihydride catalyst ([Ru(dmpe)2H2], dmpe=Me2PCH2CH2PMe2) have been investigated by ab initio metadynamics. This approach has allowed reaction intermediates to be identified and free‐energy profiles to be calculated, which provide new insights into the experimentally observed reaction pathway. Our simulations indicate that CO2 insertion, which leads to the formation of formate complexes, proceeds by a concerted insertion mechanism. It is a rapid and direct process with a relatively low activation barrier, which is in agreement with experimental observations. Subsequent H2 insertion into the formateRu complex, which leads to the formation of formic acid, instead occurs via an intermediate [Ru(η2‐H2)] complex in which the molecular hydrogen coordinates to the ruthenium center and interacts weakly with the formate group. This step has been identified as the rate‐limiting step. The reaction completes by hydrogen transfer from the [Ru(η2‐H2)] complex to the formate oxygen atom, which forms a dihydrogen‐bonded RuH⋅⋅⋅HO(CHO) complex. The activation energy for the H2 insertion step is lower for the trans isomer than for the cis isomer. A simple measure of the catalytic activity was proposed based on the structure of the transition state of the identified rate‐limiting step. From this measure, the relationship between catalysts with different ligands and their experimental catalytic activities can be explained.

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Section: Cis -Trans Isomerizationmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Towards a Rational Design of Ruthenium CO₂ Hydrogenation Catalysts by Ab Initio Metadynamics

Urakawa

Iannuzzi

Hutter

et al. 2007

Chemistry A European J

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“…The utilization, as opposed to the storage of CO 2 , is indeed more attractive especially if the conversion process to useful bulk products is an economical one. Significant efforts have been devoted toward exploring technologies for CO 2 transformation, whereby harsh and severe reaction conditions are one of the major limitations for their practical applications (1)(2)(3)(4)(5)(6)(7)(8)(9)(10)(11)(12)(13)(14)(15). Therefore, the development of efficient catalyst systems for CO 2 utilization under mild conditions is highly desired, especially for real world applications.…”

mentioning

confidence: 99%

Copper- and copper– N -heterocyclic carbene-catalyzed C─H activating carboxylation of terminal alkynes with CO ₂ at ambient conditions

Zhang

2010

Proc. Natl. Acad. Sci. U.S.A.

272

121

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The use of carbon dioxide as a renewable and environmentally friendly source of carbon in organic synthesis is a highly attractive approach, but its real world applications remain a great challenge. The major obstacles for commercialization of most current protocols are their low catalytic performances, harsh reaction conditions, and limited substrate scope. It is important to develop new reactions and new protocols for CO 2 transformations at mild conditions and in cost-efficient ways. Herein, a copper-catalyzed and copper-N-heterocyclic carbene-cocatalyzed transformation of CO 2 to carboxylic acids via C─H bond activation of terminal alkynes with or without base additives is reported. Various propiolic acids were synthesized in good to excellent yields under ambient conditions without consumption of any organometallic or organic reagent additives. This system has a wide scope of substrates and functional group tolerances and provides a powerful tool for the synthesis of highly functionalized propiolic acids. This catalytic system is a simple and economically viable protocol with great potential in practical applications.

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“…There have been some reviews related to CO2 conversion and catalytic hydrogenation of CO2 [5,7,8,[31][32][33][34][35][36][37][38][39][40][41][42][43]. However, to the best of our knowledge, there are no specific reviews towards selective layer progress related to CO2 hydrogenation membrane reactor.…”

Section: Introductionmentioning

confidence: 99%

Current progress on zeolite membrane reactor for CO2 hydrogenation

Makertiharta

Dharmawijaya

Wenten

2017

AIP Conference Proceedings

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Aspects of carbon dioxide utilization

Cited by 440 publications

References 207 publications

Towards a Rational Design of Ruthenium CO₂ Hydrogenation Catalysts by Ab Initio Metadynamics

Towards a Rational Design of Ruthenium CO₂ Hydrogenation Catalysts by Ab Initio Metadynamics

Copper- and copper– N -heterocyclic carbene-catalyzed C─H activating carboxylation of terminal alkynes with CO ₂ at ambient conditions

Current progress on zeolite membrane reactor for CO2 hydrogenation

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Aspects of carbon dioxide utilization

Cited by 440 publications

References 207 publications

Towards a Rational Design of Ruthenium CO2 Hydrogenation Catalysts by Ab Initio Metadynamics

Towards a Rational Design of Ruthenium CO2 Hydrogenation Catalysts by Ab Initio Metadynamics

Copper- and copper– N -heterocyclic carbene-catalyzed C─H activating carboxylation of terminal alkynes with CO 2 at ambient conditions

Current progress on zeolite membrane reactor for CO2 hydrogenation

Contact Info

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Resources

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Towards a Rational Design of Ruthenium CO₂ Hydrogenation Catalysts by Ab Initio Metadynamics

Towards a Rational Design of Ruthenium CO₂ Hydrogenation Catalysts by Ab Initio Metadynamics

Copper- and copper– N -heterocyclic carbene-catalyzed C─H activating carboxylation of terminal alkynes with CO ₂ at ambient conditions