Theoretical investigation of 1,3-butanediol adsorption on an oxygen-defected CeO2(111) surface

Ichikawa, Naoki; Sato, Satoshi; Takahashi, Ryōji; Sodesawa, Toshiaki; Fujita, H.; Atoguchi, Takashi; Shiga, Akinobu

doi:10.1016/j.jcat.2006.01.017

Cited by 57 publications

(29 citation statements)

References 19 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…[50][51][52][53][54][55][56] 1,3-Diols are more reactive than other diols and monoalcohols over CeO 2 . 2-Propen-1-ol was produced from 1,3-propanediol over pure CeO 2 with a maximum selectivity of 98.9 % at 325 8C.…”

Section: Dehydration Of Diolsmentioning

confidence: 96%

Ceria‐Based Solid Catalysts for Organic Chemistry

Vivier¹,

Duprez²

2010

ChemSusChem

350

241

View full text Add to dashboard Cite

Ceria has been the subject of thorough investigations, mainly because of its use as an active component of catalytic converters for the treatment of exhaust gases. However, ceria‐based catalysts have also been developed for different applications in organic chemistry. The redox and acid–base properties of ceria, either alone or in the presence of transition metals, are important parameters that allow to activate complex organic molecules and to selectively orient their transformation. Pure ceria is used in several organic reactions, such as the dehydration of alcohols, the alkylation of aromatic compounds, ketone formation, and aldolization, and in redox reactions. Ceria‐supported metal catalysts allow the hydrogenation of many unsaturated compounds. They can also be used for coupling or ring‐opening reactions. Cerium atoms can be added as dopants to catalytic system or impregnated onto zeolites and mesoporous catalyst materials to improve their performances. This Review demonstrates that the exceptional surface (and sometimes bulk) properties of ceria make cerium‐based catalysts very effective for a broad range of organic reactions.

show abstract

Section: Dehydration Of Diolsmentioning

confidence: 96%

Ceria‐Based Solid Catalysts for Organic Chemistry

Vivier¹,

Duprez²

2010

ChemSusChem

350

241

View full text Add to dashboard Cite

show abstract

“…134 In the dehydration of BDOs, 1,3-and 1,4-BDOs have similar reactivity over Ln 2 O 3 at the same temperature, considering the difference in the reaction temperatures between 325 and 375°C in Figure 2. 119 However, CeO 2 is exceptionally active for the dehydration of 1,3-BDO: the reactivity of 1,3-BDO is five times higher than that of 1,4-BDO over CeO 2 if they are compared at the same temperature. 2,3-BDO is less reactive than the other BDOs: the reactivity of 2,3-BDO is one third as high as that of 1,3-BDO even over the most active Sc 2 O 3 ( Figure 2).…”

Section: Reactivity Of Bdos Over Ln 2 O 3 -Related Catalystsmentioning

confidence: 99%

“…The most probable adsorption structure in the dehydration of 1,3-BDO over CeO 2 is also imaged as Scheme 10. 119 In the stable adsorption structure, the 2-position hydrogen atom interacts with one Ce 3+ and the 1-and 3-position oxygen atoms of hydroxy groups interact with another two Ce 4+ . In a similar way to the cubic CeO 2 (111) facet, oxygen defect sites are generated intrinsically on the (222) facet of the cubic bixbyite rare earth metal oxides (Ln 2 116 In 2 O 3 , which has the same crystal structure of Ln 2 O 3 with cubic bixbyite, resembled CeO 2 for its redox property to capture the 2-position hydrogen atom.…”

Section: ¹1mentioning

confidence: 99%

Future Prospect of the Production of 1,3-Butadiene from Butanediols

Duan¹,

Yamada²,

Sato³

2016

Chem. Lett.

View full text Add to dashboard Cite

Global supply of 1,3-butadiene (abbreviated as BD) is faced with problems such as unstable price of petrochemicals and variation of chemical feedstock in recent years. Many research works have been conducted to produce BD from some renewable resources instead of petroleum. Among them, biomass-derived C 4 alcohols such as 1,3-butanediol (1,3-BDO), 2,3-butanediol (2,3-BDO), and 1,4-butanediol (1,4-BDO) have been considered as alternative resources to produce BD. Direct dehydration of butanediols (BDOs) into BD, however, needs high reaction temperatures while the dehydration into their corresponding unsaturated alcohols (UOLs) such as 3-buten-2-ol (3B2OL), 2-buten-1-ol (2B1OL), and 3-buten-1-ol (3B1OL) proceeds at rather low temperatures over specific catalysts. The latter step of BDO dehydration, dehydration of UOLs to BD, is readily catalyzed by solid acids even at lower temperatures than those at which BDOs are dehydrated completely. Thus, efficient formation of UOLs from BDOs would be a key process to produce BD with high selectivity. We summarize the BD production from C 4 alcohols as well as the dehydration of BDOs to UOLs, in addition to the BD production via ethanol dimerization.

show abstract

“…Figure 7 shows the time evolution of grain growth of CeO 2 nanoparticles at 1073 K obtained by 3D-KMC simulation. O. Pozdnyakova found that most of the ceria particles were in the form of CeO 2 (fluorite structure) with (110), (111) and (001) orientation [18]. N.…”

Section: Grain Growth Of Ceo 2 With and Without Rhmentioning

confidence: 99%

Development of Three Dimensional Kinetic Monte Carlo (3D-KMC) Grain Growth Simulator Based on Tight Binding Quantum Chemical Molecular Dynamics and Its Application to the Analysis of Thermal Grain Growth of CeO2 and Rh/CeO2

Suzuki

Williams

Inaba

et al. 2013

J. Comput. Chem. Jpn.

View full text Add to dashboard Cite

The electronic configuration between the interface of supported Rh and CeO 2 (111) surface was investigated by Tight Binding based Ultra Accelerated Quantum Chemical Molecular Dynamics method (TB-UAQCMD) at 1073 K.Time courses of bond energies of Rh-O (-Ce) plots for 5000 fs showed gradual increases of bond strength between oxygen and rhodium atoms in the uppersurface of the CeO 2 (111). This caused the anchoring effect of Rh-O (-Ce) bonds in the form of Rh-O (-Ce). Therefore total energies of the Ce-O bonds in the Rh/CeO 2 were found to become more stable than that in the pure CeO 2 . The activation energy of grain growth of Rh/CeO 2 nanoparticles was estimated by this deviation in these Ce-O bond energies. Experimentally observed suppression in the grain growth of Rh/CeO 2 nanoparticles relative to those without Rh was quantitatively reproduced by three dimensional Kinetic Monte Carlo method (3D-KMC).

show abstract

Theoretical investigation of 1,3-butanediol adsorption on an oxygen-defected CeO2(111) surface

Cited by 57 publications

References 19 publications

Ceria‐Based Solid Catalysts for Organic Chemistry

Ceria‐Based Solid Catalysts for Organic Chemistry

Future Prospect of the Production of 1,3-Butadiene from Butanediols

Development of Three Dimensional Kinetic Monte Carlo (3D-KMC) Grain Growth Simulator Based on Tight Binding Quantum Chemical Molecular Dynamics and Its Application to the Analysis of Thermal Grain Growth of CeO2 and Rh/CeO2

Contact Info

Product

Resources

About