Activation of formyl C H and hydroxyl O H bonds in HMF by the CuO(1 1 1) and Co3O4(1 1 0) surfaces: A DFT study

Ren, Jun; Song, Kai-he; Li, Zhenhuan; Wang, Qiang; Li, Jun; Wang, Yingxiong; Li, Debao; Kim, Chan Kyung

doi:10.1016/j.apsusc.2018.06.120

Cited by 42 publications

(35 citation statements)

References 73 publications

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“…Previous density functional theory (DFT) calculations have noted that the energetics of O-H bond dissociation of HMF could be used to assess its oxidation activity. [35] Our DFT calculations showed that HMF adsorption is more favourable on the Ni {10-10} facet (-1.05 eV) than on the {0001} facet (-0.97 eV). Further, they also revealed that O-H dissociation is more favourable on the Ni {10-10} facet (-0.51 eV) than on the {0001} facet (-0.37 eV) (SI, Figures S25 and S26).…”

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confidence: 72%

Fluorocyclization of N‐Propargyl Carboxamides by λ³‐Iodane Catalysts with Coordinating Substituents

et al. 2020

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Controlling the formation of nanosized branched nanoparticles with high uniformity is one of the major synthetic challenges to achieve nanocatalysts with improved activity and stability. Using a cubic-core hexagonal-branch mechanism to form highly monodisperse branched nanoparticles we vary the length of the nickel branches. Lengthening the nickel branches, with their high coverage of active facets, is shown to improve activity for electrocatalytic oxidation of 5-hydroxymethylfurfural (HMF) as an example for biomass conversion.The synthesis of well-defined 3D nanostructures has been achieved for the fabrication of noble metal nanoparticles. [1][2][3][4][5] As the focus of energy conversion shifts towards earth abundant transition metal catalysts and alkaline electrolytes, approaches are needed to synthesize highly defined and uniform nanoparticles made of first row transition metals. A critical feature for uniform nanoparticles is branch dimension and the surface faceting. [5,6] Ideally for catalysis, nanoparticles should have branch diameters of less than 25 nm to achieve highest possible surface area. [7,8] The synthesis also needs to control branch length to enable high exposure of specific active facets. [9][10][11] This is vital because well-defined faceting determines the active sites available for catalysis, as has shown to be crucial for branched nanoparticle catalysts. [1,2,12]

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confidence: 72%

Fluorocyclization of N‐Propargyl Carboxamides by λ³‐Iodane Catalysts with Coordinating Substituents

et al. 2020

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“…Previous density functional theory (DFT) calculations have noted that the energetics of OÀH bond dissociation of HMF could be used to assess its oxidation activity. [35] Our DFT calculations showed that HMF adsorption is more favorable on the Ni {101 0} facet (À1.05 eV) than on the {0001} facet (À0.97 eV). Further, they also revealed that O-H dissociation is more favorable on the Ni {101 0} facet (À0.51 eV) than on the {0001} facet (À0.37 eV) (SI, Figures S25 and S26).…”

mentioning

confidence: 73%

“…This facet ratio to activity correlation suggests that the {10

\overset{1}{true}

0} facet is more active for HMF oxidation than the {0001} facet. Previous density functional theory (DFT) calculations have noted that the energetics of O−H bond dissociation of HMF could be used to assess its oxidation activity . Our DFT calculations showed that HMF adsorption is more favorable on the Ni {10

\overset{1}{true}

0} facet (−1.05 eV) than on the {0001} facet (−0.97 eV).…”

Section: Figurementioning

confidence: 99%

Faceted Branched Nickel Nanoparticles with Tunable Branch Length for High‐Activity Electrocatalytic Oxidation of Biomass

et al. 2020

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Controlling the formation of nanosized branched nanoparticles with high uniformity is one of the major challenges in synthesizing nanocatalysts with improved activity and stability. Using a cubic‐core hexagonal‐branch mechanism to form highly monodisperse branched nanoparticles, we vary the length of the nickel branches. Lengthening the nickel branches, with their high coverage of active facets, is shown to improve activity for electrocatalytic oxidation of 5‐hydroxymethylfurfural (HMF), as an example for biomass conversion.

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“…Frühere Dichtefunktionaltheorie (DFT)-Rechnungen haben festgestellt, dass die Energetik der O-H-Bindungsdissoziation von HMF zur Beurteilung seiner Oxidationsaktivität verwendet werden konnte. [35] Unsere DFT-Rechnungen zeigten, dass die HMF-Adsorption auf der Ni {10 10}-Facette (À1.05 eV) günstiger ist als auf der {0001}-Facette (À0.97 eV). Darüber hinaus zeigten die DFT-Rechnungen auch, dass die O-H-Dissoziation auf der Ni-{10 10}-Facette (À0.51 eV) günstiger ist als auf der {0001}-Facette (À0.37 eV) (SI, Abbildungen S25 und S26) Unsere Ergebnisse belegen, wie wichtig es ist, die Länge der ¾ste präparativ zu kontrollieren, um die Exposition aktiverer {10 10}-Facetten zu erhçhen, was für eine verbesserte Aktivität bei der HMF-Elektrooxidation von entscheidender Bedeutung ist.…”

Section: Angewandte Chemieunclassified

“…Dieses Facettenverhältnis zur Aktivitätskorrelation deutet darauf hin, dass die {1

\overset{0}{true}

10}‐Facette für die HMF‐Oxidation aktiver ist als die {0001}‐Facette. Frühere Dichtefunktionaltheorie (DFT)‐Rechnungen haben festgestellt, dass die Energetik der O‐H‐Bindungsdissoziation von HMF zur Beurteilung seiner Oxidationsaktivität verwendet werden konnte . Unsere DFT‐Rechnungen zeigten, dass die HMF‐Adsorption auf der Ni {1

\overset{0}{true}

10}‐Facette (−1.05 eV) günstiger ist als auf der {0001}‐Facette (−0.97 eV).…”

Section: Figureunclassified

Facettierte verzweigte Nickel‐Nanopartikel mit variierbarer Verzweigungslänge für die hochaktive elektrokatalytische Oxidation von Biomasse

et al. 2020

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Die Kontrolle der Bildung von verzweigten Nanopartikeln mit hoher Homogenität ist eine der größten Herausforderungen bei der Herstellung von Nanokatalysatoren mit verbesserter Aktivität und Stabilität. Mithilfe eines Mechanismus unter Nutzung eines kubischen Kerns und hexagonaler Verzweigung zur Bildung hochgradig monodisperser verzweigter Nanopartikel wurde die Länge der Nickelverzweigungen variiert. Es hat sich gezeigt, dass die Verlängerung der Nickelzweige mit ihrer hohen Bedeckung der aktiven Facetten die Aktivität für die elektrokatalytische Oxidation von 5‐Hydroxymethylfurfural (HMF) als Beispiel für die Umwandlung von Biomasse verbessert.

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Activation of formyl C H and hydroxyl O H bonds in HMF by the CuO(1 1 1) and Co3O4(1 1 0) surfaces: A DFT study

Cited by 42 publications

References 73 publications

Fluorocyclization of N‐Propargyl Carboxamides by λ³‐Iodane Catalysts with Coordinating Substituents

Fluorocyclization of N‐Propargyl Carboxamides by λ³‐Iodane Catalysts with Coordinating Substituents

Faceted Branched Nickel Nanoparticles with Tunable Branch Length for High‐Activity Electrocatalytic Oxidation of Biomass

Facettierte verzweigte Nickel‐Nanopartikel mit variierbarer Verzweigungslänge für die hochaktive elektrokatalytische Oxidation von Biomasse

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Activation of formyl C H and hydroxyl O H bonds in HMF by the CuO(1 1 1) and Co3O4(1 1 0) surfaces: A DFT study

Cited by 42 publications

References 73 publications

Fluorocyclization of N‐Propargyl Carboxamides by λ3‐Iodane Catalysts with Coordinating Substituents

Fluorocyclization of N‐Propargyl Carboxamides by λ3‐Iodane Catalysts with Coordinating Substituents

Faceted Branched Nickel Nanoparticles with Tunable Branch Length for High‐Activity Electrocatalytic Oxidation of Biomass

Facettierte verzweigte Nickel‐Nanopartikel mit variierbarer Verzweigungslänge für die hochaktive elektrokatalytische Oxidation von Biomasse

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Activation of formyl C H and hydroxyl O H bonds in HMF by the CuO(1 1 1) and Co3O4(1 1 0) surfaces: A DFT study

Fluorocyclization of N‐Propargyl Carboxamides by λ³‐Iodane Catalysts with Coordinating Substituents

Fluorocyclization of N‐Propargyl Carboxamides by λ³‐Iodane Catalysts with Coordinating Substituents