Understanding CO oxidation on the Pt(111) surface based on a reaction route network

Sugiyama, Ken-ichiro; Sumiya, Yosuke; Takagi, Makito; Saita, Kenichiro; Maeda, Satoshi

doi:10.1039/c8cp06856a

Cited by 31 publications

(39 citation statements)

References 93 publications

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“…The importance of different molecular conformations in gas‐phase and organic reactions has recently been highlighted in the literatures . Recently, we pointed out its importance in surface reactions as well . Actually, the number of paths connecting superstates including 2 and 3 , respectively, were 15.…”

Section: Resultsmentioning

confidence: 99%

“…It is done by assigning MIN i to a single SS to which the contribution of MIN i is highest. This way allows us to divide the reaction path network into groups by the RCMC method …”

Section: Analysis Of Reaction Path Networkmentioning

confidence: 99%

“…This way allows us to divide the reaction path network into groups by the RCMC method. [24] Figure 1 illustrates a way to extract the time hierarchy from a reaction path network by the RCMC method. Figure 1(a) shows a model reaction path network, where circles and lines correspond to MINs and reaction paths, respectively.…”

Section: Analysis Of Reaction Path Networkmentioning

confidence: 99%

“…[11,23,[25][26][27][28][29][30][31][32] Recently, we pointed out its importance in surface reactions as well. [24] Actually, the number of paths connecting superstates including 2 and 3, respectively, were 15. TSs (TS2/3 a-o) shown in Figure 6 correspond to the highest energy point along the 15 paths.…”

Section: Articlesmentioning

confidence: 99%

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Understanding the Acetalization Reaction Based on its Reaction Path Network

2019

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We have theoretically investigated the mechanism of the acetalization reaction of acetaldehyde using the artificial force induced reaction (AFIR) method and the rate constant matrix contraction (RCMC) method. A systematic search for reaction paths by the AFIR method resulted in a reaction path network including 162 local minima and 599 transition states. By applying the RCMC method to the network, the time hierarchy of the network was revealed. Using the network and the RCMC method, the overall rate constants and the equilibrium constant including conformational entropy contributions were evaluated. The discussion demonstrates how multicomponent reactions that proceed through multiple steps are understood from their reaction path networks.

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Section: Resultsmentioning

confidence: 99%

“…It is done by assigning MIN i to a single SS to which the contribution of MIN i is highest. This way allows us to divide the reaction path network into groups by the RCMC method …”

Section: Analysis Of Reaction Path Networkmentioning

confidence: 99%

Section: Analysis Of Reaction Path Networkmentioning

confidence: 99%

Section: Articlesmentioning

confidence: 99%

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Understanding the Acetalization Reaction Based on its Reaction Path Network

2019

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“…[3] The presence of a capping ligand has been found essential for their increased efficiency, since small size particles with high stability are obtained this way. Pt NPs are active catalysts in oxidation of glucose [4] or carbon monoxide [5][6][7] and enhance the photocatalytic efficiency of TiO 2 in hydrogen production. [8] Monodisperse subnanometer Pt clusters of controlled size have been prepared and tested as catalysts in hydrogenation of styrene, [9] while Pt NPs stabilized with polyphenols were found efficient in biphasic hydrogenation of a series of unsaturated compounds.…”

Section: Introductionmentioning

confidence: 99%

Three Reactions, One Catalyst: A Multi‐Purpose Platinum(IV) Complex and its Silica‐Supported Homologue for Environmentally Friendly Processes

Racleş¹,

Zaltariov²,

Damoc³

et al. 2019

Applied Organom Chemis

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Although platinum nanoparticles and complexes ‐especially of Pt(0) and Pt(II)‐ are well known catalysts, siloxane‐based platinum complexes are rarely reported. Herein, a Platinum(IV) complex of 4‐aminopyridinium‐modified disiloxane was prepared and characterized by medium and far infrared spectroscopy, NMR and EDX. The formation of the complex was monitored by UV–Vis spectroscopy, which showed the high affinity and selectivity of this ligand for Pt, with a stability constant of 7.53·103 M−1. The catalytic activity of the siloxane‐based complex was tested in three types of reactions: reduction of p‐nitrophenol, oxidation of glucose and starch, and hydrosilylation. The hydrophobic behavior of the permethylated disiloxane moiety ensures good hydrolytic stability, while the N‐donor ligand stabilizes the in‐situ formed Pt nanoparticles. The generation of Pt nanoparticles during p‐nitrophenol reduction was confirmed by TEM and SEM. Contrary to most reports, the aerobic oxidation of mono‐ and polysaccharides occurred without oxidation agents or mediators added, in mild conditions, at room temperature and pH ~9. The same metal complex was found active in hydrosilylation of vinyl‐siloxanes with temperature‐modulated rate, thus being useful in silicone cross‐linking systems without the need of inhibitors. The method was adapted to one‐pot synthesis of silica‐supported Pt(IV) complex, which acted as efficient and reusable heterogeneous hydrosilylation catalyst, limiting the contamination of the product with Pt. This approach is promising for superior valorization of scarcely available and expensive platinum metal. By the same method, multifunctional soluble complexes and mesoporous silica may be obtained, with tunable catalytic performance.

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Systematic Search for Thermal Decomposition Pathways of Formic Acid on Anatase TiO₂ (101) Surface**

Nabata,

Maeda

2023

ChemCatChem

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In this study, the reaction pathways for the thermal decomposition of formic acid on the anatase TiO2 (101) surface were systematically investigated. The investigation was carried out using a single‐component artificial force induced reaction method that combines density functional theory calculations. In order to uncover the overall mechanism at low surface coverage, we explored reaction path networks for three different conditions of the anatase TiO2 (101) surfaces: clean, protonated, and oxygen‐deficient surfaces. Previous temperature‐programmed desorption (TPD) experiments had shown that H2O desorption starts at a low temperature of about 300 K, while CO and formaldehyde desorption starts at high temperatures of about 500 K. The present reaction path networks are consistent with the overall trend observed in the TPD experiments. Using the reaction pathways extracted from these networks, the overall dissociation mechanism has been discussed.

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Understanding CO oxidation on the Pt(111) surface based on a reaction route network

Abstract: Kinetic analysis by the rate constant matrix contraction on the reaction route network of CO oxidation on the Pt(111) surface obtained by the artificial force induced reaction reveals the impact of entropic contributions arising from a variety of local minima and transition states.

Cited by 31 publications

References 93 publications

Understanding the Acetalization Reaction Based on its Reaction Path Network

Understanding the Acetalization Reaction Based on its Reaction Path Network

Three Reactions, One Catalyst: A Multi‐Purpose Platinum(IV) Complex and its Silica‐Supported Homologue for Environmentally Friendly Processes

Systematic Search for Thermal Decomposition Pathways of Formic Acid on Anatase TiO₂ (101) Surface**

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Understanding CO oxidation on the Pt(111) surface based on a reaction route network

Abstract: Kinetic analysis by the rate constant matrix contraction on the reaction route network of CO oxidation on the Pt(111) surface obtained by the artificial force induced reaction reveals the impact of entropic contributions arising from a variety of local minima and transition states.

Cited by 31 publications

References 93 publications

Understanding the Acetalization Reaction Based on its Reaction Path Network

Understanding the Acetalization Reaction Based on its Reaction Path Network

Three Reactions, One Catalyst: A Multi‐Purpose Platinum(IV) Complex and its Silica‐Supported Homologue for Environmentally Friendly Processes

Systematic Search for Thermal Decomposition Pathways of Formic Acid on Anatase TiO2 (101) Surface**

Contact Info

Product

Resources

About

Systematic Search for Thermal Decomposition Pathways of Formic Acid on Anatase TiO₂ (101) Surface**