First-principles study of borohydride adsorption properties on osmium nanoparticles and surfaces: understanding the effects of facets, size and local sites

Escaño, Mary Clare Sison; Arevalo, Ryan Lacdao; Gyenge, Előd L.; Kasai, Hideaki

doi:10.1039/c3cy01048a

Cited by 10 publications

(12 citation statements)

References 49 publications

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“…À coverage ratio. The hydrogen atoms released to the surface react to form H 2 according to reaction (20) on Au 0 -NP and reaction (21) on Ag 0 -NP. Reaction ( 21) is much more exothermic (À 0.30 eV) than reaction (20) (À 0.03 eV).…”

Section: Chemphyschemmentioning

confidence: 99%

DFT Study of the BH₄⁻ Hydrolysis on Au(111) Surface

et al. 2022

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The mechanism of the catalytic hydrolysis of BH4− on Au(111) as studied by DFT is reported. The results are compared to the analogous process on Ag(111) that was recently reported. It is found that the borohydride species are adsorbed stronger on the Au0‐NP surface than on the Ag0‐NP surface. The electron affinity of the Au is larger than that of Ag. The results indicate that only two steps of hydrolysis are happening on the Au(111) surface and the reaction mechanism differs significantly from that on the Ag(111) surface. These remarkable results were experimentally verified. Upon hydrolysis, only three hydrogens of BH4− are transferred to the Au surface, not all four, and H2 generation is enhanced in the presence of surface H atoms. Thus, it is proposed that the BH4− hydrolysis and reduction mechanisms catalyzed by M0‐NPs depend considerably on the nature of the metal.

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Section: Chemphyschemmentioning

confidence: 99%

DFT Study of the BH₄⁻ Hydrolysis on Au(111) Surface

et al. 2022

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“…There are relatively few reports on osmium (Os) compared to other precious metals [ 4 – 5 ], see Figure S1 in Supporting Information File 1 , partly due to Os scarcity and because a highly toxic OsO 4 compound can be easily formed. However, Os and Os-based complexes and nanomaterials have been reported [ 6 – 9 ] and studied for their catalytic, optical, and medical properties [ 10 – 17 ] in experimental and theoretical work [ 18 ].…”

Section: Resultsmentioning

confidence: 99%

“…Os-based complexes and nanomaterials have been reported [6][7][8][9] and studied for their catalytic, optical, and medical properties [10][11][12][13][14][15][16][17] in experimental and theoretical work [18].…”

mentioning

confidence: 99%

Surfactant-free syntheses and pair distribution function analysis of osmium nanoparticles

Juelsholt¹,

Quinson²,

Kjær³

et al. 2022

Beilstein J. Nanotechnol.

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A surfactant-free synthesis of precious metal nanoparticles (NPs) performed in alkaline low-boiling-point solvents has been recently reported. Monoalcohols are here investigated as solvents and reducing agents to obtain colloidal Os nanoparticles by using low-temperature (<100 °C) surfactant-free syntheses. The effect of the precursor (OsCl3 or H2OsCl6), precursor concentration (up to 100 mM), solvent (methanol or ethanol), presence or absence of a base (NaOH), and addition of water (0 to 100 vol %) on the resulting nanomaterials is discussed. It is found that no base is required to obtain Os nanoparticles as opposed to the case of Pt or Ir NPs. The robustness of the synthesis for a precursor concentration up to 100 mM allows for the performance of X-ray total scattering with pair distribution function (PDF) analysis, which shows that 1–2 nm hexagonal close packed (hcp) NPs are formed from chain-like [OsOxCly] complexes.

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“…There are only few reports on Osmium (Os) [4,5], see Figure S1 in supporting information (SI), partly due to Os scarcity and because the highly toxic OsO4 compound is easily formed. However, Os and Osbased complexes and nanomaterials have been reported [6][7][8][9] and studied for their catalytic [10], optical and medical properties [11][12][13][14][15][16][17], in experimental and theoretical work [18].…”

Section: Resultsmentioning

confidence: 99%

Surfactant-free syntheses and pair distribution function analysis of osmium nanoparticles

Juelsholt

Quinson

Kjær

et al. 2021

Preprint

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A surfactant-free synthesis of precious metal nanoparticles performed in low boiling point solvents and in alkaline conditions has been reported recently. This strategy presents several advantages over alternative colloidal syntheses. The resulting nanoparticles are readily relevant for applications like catalysis and the synthetic process is compatible with large scale production. Alkaline mono-alcohols are here investigated as solvent and reducing agents to obtain colloidal Os nanoparticles by this low temperature (< 100 °C) surfactant-free synthesis. The effect of precursor (OsCl3 or H2OsCl6), precursor concentration (up to 100 mM), solvent (methanol or ethanol), presence or absence of base (NaOH) and addition of water (0 to 100 v.%) on the resulting nanomaterials is discussed. It is fond that no base is required to obtain Os nanoparticles as opposed to the case of Pt NPs for instance. The robustness of the synthesis for concentration of precursor up to 100 mM allows to perform X-ray total scattering with pair distribution function (PDF) analysis that shows that the 1-2 nm hcp NPs forms from chain-like [OsOxCly]-complexes.

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First-principles study of borohydride adsorption properties on osmium nanoparticles and surfaces: understanding the effects of facets, size and local sites

Abstract: The first DFT study of borohydride interaction with Os nanoparticles/surfaces, elucidating the effects of facets, size and local sites, is presented.

Cited by 10 publications

References 49 publications

DFT Study of the BH₄⁻ Hydrolysis on Au(111) Surface

DFT Study of the BH₄⁻ Hydrolysis on Au(111) Surface

Surfactant-free syntheses and pair distribution function analysis of osmium nanoparticles

Surfactant-free syntheses and pair distribution function analysis of osmium nanoparticles

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First-principles study of borohydride adsorption properties on osmium nanoparticles and surfaces: understanding the effects of facets, size and local sites

Abstract: The first DFT study of borohydride interaction with Os nanoparticles/surfaces, elucidating the effects of facets, size and local sites, is presented.

Cited by 10 publications

References 49 publications

DFT Study of the BH4− Hydrolysis on Au(111) Surface

DFT Study of the BH4− Hydrolysis on Au(111) Surface

Surfactant-free syntheses and pair distribution function analysis of osmium nanoparticles

Surfactant-free syntheses and pair distribution function analysis of osmium nanoparticles

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Product

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DFT Study of the BH₄⁻ Hydrolysis on Au(111) Surface

DFT Study of the BH₄⁻ Hydrolysis on Au(111) Surface