Early dynamics of the emission of solvated electrons from nanodiamonds in water

Buchner, Franziska; Kirschbaum, Thorren; Venerosy, Amélie; Girard, Hugues A.; Arnault, Jean-Charles; Kiendl, Benjamin; Krueger, Anke; Larsson, Karin; Bande, Annika; Petit, Tristan; Merschjann, Christoph

doi:10.1039/d2nr03919b

Cited by 20 publications

(44 citation statements)

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“…Those characteristics should make BDD@D a prominent candidate for various electrochemical and photoelectrochemical applications, such as photoelectron emission and creating solvated electrons. [24][25][26] In the following section, we present an example of its potential utility in electrochemical sensing through an investigation of the diffusion field curvature.…”

Section: Dft Electronic Structure Simulationsmentioning

confidence: 99%

“…[24] This phenomenon is important and unique for the role of diamond and its consequent ability to serve as a direct source of solvated electrons in water. [25,26] Solvated electrons can be readily created from BDD substrates and from thin-film diamond when these substrates are illuminated with ultraviolet light shorter than ≈225 nm, and a mixed nanodiamonds surface chemistry composed of a hydrogenated surface should be considered for improving the electron emission properties. [26] Although many experimental and theoretical reports regarding the influence of the boron concentration, surface termination, and different crystal facets on the electrochemical properties of BDD have been published, only a limited number of studies have been performed on the effect of diamond growth and doping in a deuterium-rich plasma.…”

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

“…[25,26] Solvated electrons can be readily created from BDD substrates and from thin-film diamond when these substrates are illuminated with ultraviolet light shorter than ≈225 nm, and a mixed nanodiamonds surface chemistry composed of a hydrogenated surface should be considered for improving the electron emission properties. [26] Although many experimental and theoretical reports regarding the influence of the boron concentration, surface termination, and different crystal facets on the electrochemical properties of BDD have been published, only a limited number of studies have been performed on the effect of diamond growth and doping in a deuterium-rich plasma. The substitution of hydrogen for deuterium will influence several levels of the diamond film's properties, starting from the surface morphology, chemical composition, and electrical and electrochemical properties.…”

Section: Introductionmentioning

confidence: 99%

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Highly Occupied Surface States at Deuterium‐Grown Boron‐Doped Diamond Interfaces for Efficient Photoelectrochemistry

Sobaszek

Brzhezinskaya

Olejnik

et al. 2023

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Polycrystalline boron‐doped diamond is a promising material for high‐power aqueous electrochemical applications in bioanalytics, catalysis, and energy storage. The chemical vapor deposition (CVD) process of diamond formation and doping is totally diversified by using high kinetic energies of deuterium substituting habitually applied hydrogen. The high concentration of deuterium in plasma induces atomic arrangements and steric hindrance during synthesis reactions, which in consequence leads to a preferential (111) texture and more effective boron incorporation into the lattice, reaching a one order of magnitude higher density of charge carriers. This provides the surface reconstruction impacting surficial populations of CC dimers, CH, CO groups, and COOH termination along with enhanced kinetics of their abstraction, as revealed by high‐resolution core‐level spectroscopies. A series of local densities of states were computed, showing a rich set of highly occupied and localized surface states for samples deposited in deuterium, negating the connotations of band bending. The introduction of enhanced incorporation of boron into (111) facet of diamond leads to the manifestation of surface electronic states below the Fermi level and above the bulk valence band edge. This unique electronic band structure affects the charge transfer kinetics, electron affinity, and diffusion field geometry critical for efficient electrolysis, electrocatalysis, and photoelectrochemistry.

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Section: Dft Electronic Structure Simulationsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Highly Occupied Surface States at Deuterium‐Grown Boron‐Doped Diamond Interfaces for Efficient Photoelectrochemistry

Sobaszek

Brzhezinskaya

Olejnik

et al. 2023

Small

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“…For that purpose, the QEq method seems promising, but it requires a carefully chosen set of parameters. Additionally, the ReaxFF force field will enable us to study reactive surface chemistry, such as reactions of graphitic carbon with water, − solvated electrons − (through eReaxFF, e.g., ref ), and the influence of surface modifications, − in the future. For simulations of hydrocarbons in water, there are three notable QEq parameter sets for the ReaxFF force field published in literature.…”

Section: Introductionmentioning

confidence: 99%

Hydration Structure of Diamondoids from Reactive Force Fields

et al. 2023

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Diamondoids are promising materials for applications in catalysis and nanotechnology. Since many of their applications are in aqueous environments, to understand their function it is essential to know the structure and dynamics of the water molecules in their first hydration shells. In this study, we adapt a reactive force field (ReaxFF) for atomistically resolved molecular dynamics simulations of hydrated diamondoids to characterize their interfacial water structure. We parametrize the force field and validate the water structure against geometry-optimized structures from density functional theory. We compare the results to water structures around diamondoids with all partial charges set to zero, and around charged smooth spheres, and find qualitatively similar water structuring in all cases. However, the response of the water molecules is most sensitive to the partial charges in the atomistically resolved diamondoids. From the systematic exclusion of atomistic detail, we can draw generic conclusions about the nature of the hydrophobic effect at nanoparticle interfaces and link it to the interfacial water structure. The interactions between discrete partial charges on short length scales affect the hydration structures strongly, but the hydrophobic effect seems to be stable against these short scale surface perturbations. Our methods and the workflow we present are transferable to other hydrocarbons and interfacial systems.

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Oxidized Detonation Nanodiamonds Act as an Efficient Metal‐Free Photocatalyst to Produce Hydrogen Under Solar Irradiation

Marchal,

Saoudi,

Girard

et al. 2023

Adv Energy and Sustain Res

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Herein, it is revealed for the first time that oxidized detonation nanodiamonds (Ox‐DND) can produce hydrogen under solar irradiation without addition of cocatalyst or formation of heterojunction with another semiconductor. This hydrogen production is investigated using two sacrificial reagents and compared to the one of hydrogenated detonation nanodiamonds (H‐DND). The effect of the Ox‐DND and sacrificial reagent concentrations on the hydrogen production is also studied. At its maximum, a H2 production yield of 32 μmol h−1 is obtained for a Ox‐DND concentration of 12.5 μg mL−1 (using only 1 vol% of triethanolamine as sacrificial reagent), similar to the one of TiO2 nanoparticles tested at the same concentration in the same illumination conditions.

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Early dynamics of the emission of solvated electrons from nanodiamonds in water

Abstract: Solvated electrons are among the most reductive species in aqueous environment. Diamond materials have been proposed as a promising source for solvated electrons, but the underlying emission process in water...

Cited by 20 publications

References 50 publications

Highly Occupied Surface States at Deuterium‐Grown Boron‐Doped Diamond Interfaces for Efficient Photoelectrochemistry

Highly Occupied Surface States at Deuterium‐Grown Boron‐Doped Diamond Interfaces for Efficient Photoelectrochemistry

Hydration Structure of Diamondoids from Reactive Force Fields

Oxidized Detonation Nanodiamonds Act as an Efficient Metal‐Free Photocatalyst to Produce Hydrogen Under Solar Irradiation

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