The catalytic effect of the Au(111) and Pt(111) surfaces to the sodium borohydride hydrolysis reaction mechanism: A DFT study

Genç, A.E.; Akça, Aykan; Kutlu, B.

doi:10.1016/j.ijhydene.2018.06.026

Cited by 24 publications

(13 citation statements)

References 55 publications

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“…Valuable mechanistic proposals have been published for the NP‐catalyzed hydrogen evolution from borohydride salts under various conditions, emphasizing the crucial role of the NP and NP−H bonds formation and evolution ,. Some proposals suggested oxidative addition [82 ] of a B−H bond to transfer a hydrogen atom onto the MNP and leave the negative charge onto the boron atom followed by electron transfer that may be subsequently used in further steps.…”

Section: Resultsmentioning

confidence: 99%

Efficient “Click”‐Dendrimer‐Supported Synergistic Bimetallic Nanocatalysis for Hydrogen Evolution by Sodium Borohydride Hydrolysis

et al. 2019

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Hydrogen is efficiently generated upon "click" dendrimersupported catalysis of NaBH 4 hydrolysis by a series mono-and bimetallic nanoparticles (NPs) of the late transition metals. Among the monometallic NPs, PtNPs show the best performances, Co being the best first-raw transition metal. A remarkable synergy between Pt and Co in Pt/CoNP@dendrimer is also disclosed, compared with various other bimetallic NP catalysts, achieving a TOF of 303 mol H2 · mol catal.À 1 · min À 1 when the ratio of Pt to Co is 1 : 1. In the presence of NaOH, the catalytic activity is boosted for all monometallic NPs except PtNPs, but NaOH exerted a negative influence on the bimetallic NP catalysts. The kinetic studies with the catalyst Pt 1 Co 1 NP@dendrimer involve in particular a primary kinetic isotope effect k D /k H = 3.41 obtained for the hydrolysis reaction with D 2 O, suggesting that OÀ H bond cleavage of water is involved in the rate-determining step, and an overall reaction mechanism is proposed.

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Section: Resultsmentioning

confidence: 99%

Efficient “Click”‐Dendrimer‐Supported Synergistic Bimetallic Nanocatalysis for Hydrogen Evolution by Sodium Borohydride Hydrolysis

et al. 2019

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“…The density functional theory (DFT) calculations were carried out using a Castep module of Material Studio 2020. − The interactions between the valence electrons and the ionic core , were described using the generalized gradient approximation (GGA) method with a Perdew–Burke–Ernzerhof (PBE) function . The dispersion-corrected DFT , was adopted with the energy cutoff for the plane-wave basis set at 450 eV.…”

Section: Methodsmentioning

confidence: 99%

Heterogenous Iron Oxide Assemblages for Use in Catalytic Ozonation: Reactivity, Kinetics, and Reaction Mechanism

Kong

Garg

Mortazavi

et al. 2023

Environ. Sci. Technol.

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Heterogeneous catalytic ozonation (HCO) has gained increasing attention as an effective process to remove refractory organic pollutants from industrial effluents. However, widespread application of HCO is still limited due to the typically low efficacy of catalysts used and matrix passivation effects. To this end, we prepared an Al 2 O 3 -supported Fe catalyst with high reactivity via a facile urea-based heterogeneous precipitation method. Due to the nonsintering nature of the preparation method, a heterogeneous catalytic layer comprised of γ-FeOOH and α-Fe 2 O 3 is formed on the Al 2 O 3 support (termed NS-Fe-Al 2 O 3 ). On treatment of a real industrial effluent by HCO, the presence of NS-Fe-Al 2 O 3 increased the removal of organics by ∼100% compared to that achieved with a control catalyst (i.e., α-Fe 2 O 3 /Al 2 O 3 or γ-FeOOH/Al 2 O 3 ) that was prepared by a conventional impregnation and calcination method. Furthermore, our results confirmed that the novel NS-Fe-Al 2 O 3 catalyst demonstrated resistance to the inhibitory effect of high concentration of chloride and sulfate ions usually present in industrial effluent. A mathematical kinetic model was developed that adequately describes the mechanism of HCO process in the presence of NS-Fe-Al 2 O 3 . Overall, the results presented here provide valuable guidance for the synthesis of effective and robust catalysts that will facilitate the wider industrial application of HCO.

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“…The interactions between the valence electrons and the ionic core were delineated using the generalized gradient approximation (GGA) method with the Perdew-Burke-Ernzerhof (PBE) function. 39,40 The free energy corrections were accomplished at a temperature of 298.15 K. [41][42][43] The planewave basis set was assigned an energy cut-off of 450 eV. 44,45 The convergence conditions were stated as follows: 0.001 Å for the maximum displacement, 0.03 eV Å −1 for the maximum force, 0.05 GPa for the maximum stress, 10 −5 eV per atom for energy, and 10 6 eV per atom for self-consistent field tolerance.…”

Section: Theoretical Computationsmentioning

confidence: 99%

A strontium ferrite modified separator for adsorption and catalytic conversion of polysulfides for excellent lithium–sulfur batteries

Qiu

et al. 2023

Dalton Trans.

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The catalytic effect of the Au(111) and Pt(111) surfaces to the sodium borohydride hydrolysis reaction mechanism: A DFT study

Cited by 24 publications

References 55 publications

Efficient “Click”‐Dendrimer‐Supported Synergistic Bimetallic Nanocatalysis for Hydrogen Evolution by Sodium Borohydride Hydrolysis

Efficient “Click”‐Dendrimer‐Supported Synergistic Bimetallic Nanocatalysis for Hydrogen Evolution by Sodium Borohydride Hydrolysis

Heterogenous Iron Oxide Assemblages for Use in Catalytic Ozonation: Reactivity, Kinetics, and Reaction Mechanism

A strontium ferrite modified separator for adsorption and catalytic conversion of polysulfides for excellent lithium–sulfur batteries

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