Direct Correlation of Mechanical Hardness and Chemical Bonding in Intermetallic Double Perovskite Borides Sc2Ir6–xPdxB

Scheifers, Jan P.; Nguyen, Raymond D.-T.; Zhang, Yuemei; Fokwa, Boniface P. T.

doi:10.1021/acs.jpcc.0c08773

Cited by 6 publications

(3 citation statements)

References 42 publications

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“…The integrated COHP (iCOHP) allows a quantitative evaluation of the bond strength in each moiety. [68,69] The C1O1 interactions (iCOHP is 9.19 eV) is weakened after surface-bound interaction between adsorbed CO 2 and Ru sites (iCOHP is 7.96 eV). This decreased bonding interaction would benefit Ru species to interact with the C atom of absorbed CO 2 , as further revealed by the strong anti-bonding interactions on C1Ru.…”

Section: Selective Co 2 Adsorption Sites On Coru-hcnpmentioning

confidence: 99%

Dual‐Single‐Atom Tailoring with Bifunctional Integration for High‐Performance CO₂ Photoreduction

et al. 2021

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Single‐atom photocatalysis has been demonstrated as a novel strategy to promote heterogeneous reactions. There is a diversity of monoatomic metal species with specific functions; however, integrating representative merits into dual‐single‐atoms and regulating cooperative photocatalysis remain a pressing challenge. For dual‐single‐atom catalysts, enhanced photocatalytic activity would be realized through integrating bifunctional properties and tuning the synergistic effect. Herein, dual‐single‐atoms supported on conjugated porous carbon nitride polymer are developed for effective photocatalytic CO2 reduction, featuring the function of cobalt (Co) and ruthenium (Ru). A series of in situ characterizations and theoretical calculations are conducted for quantitative analysis of structure–performance correlation. It is concluded that the active Co sites facilitate dynamic charge transfer, while the Ru sites promote selective CO2 surface‐bound interaction during CO2 photoreduction. The combination of atom‐specific traits and the synergy between Co and Ru lead to the high photocatalytic CO2 conversion with corresponding apparent quantum efficiency (AQE) of 2.8% at 385 nm, along with a high turnover number (TON) of more than 200 without addition of any sacrificial agent. This work presents an example of identifying the roles of different single‐atom metals and regulating the synergy, where the two metals with unique properties collaborate to further boost the photocatalytic performance.

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Section: Selective Co 2 Adsorption Sites On Coru-hcnpmentioning

confidence: 99%

Dual‐Single‐Atom Tailoring with Bifunctional Integration for High‐Performance CO₂ Photoreduction

et al. 2021

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“…The results are given in Figure . The higher the integrated crystal orbital Hamilton population (-ICOHP) value, the greater the chemical force between atoms, resulting in a more stable structure. , The results indicate that the -ICOHP value between Ni–Ti in Ni-doped SrTiO 3 is 1.24 eV. The -ICOHP value between Ni and Ti in Ni Ni-surface-doped SrTiO 3 is 1.12 eV.…”

Section: Resultsmentioning

confidence: 93%

First-Principles Study on Exsolution of Ni and Ni–M (M = Fe, Co, Cr, Cu) Alloy Nanoparticles in the SrTiO₃ Model as the Perovskite Cathode of Solid Oxide Electrolysis Cells

Hou,

Lin,

Wei

et al. 2024

J. Phys. Chem. C

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Ni-YSZ (yttria-stabilized zirconia) stands out among the cathode side materials of a solid oxide electrolysis cell (SOEC) due to its low cost and excellent catalytic performance. The agglomeration and coarsening of Ni greatly limit their performance during the long-term operation of SOEC. In this regard, the exsolution of metal nanoparticles in perovskite cathodes has attracted lots of attention. Meanwhile, the optimal mechanisms of the exsolution of metals or alloys are still unclear. With the SrTiO 3 material system as an example of SOEC cathode, several metal dopants (M = Fe, Co, Cr, Cu) and two different models: bulk codoping (i.e., Ni and M are doped in bulk crystal) or surface doping are introduced. The separation energy, electronic structure, and electronic interaction force are analyzed. Ni−M (M = Cr, Cu) in the model of bulk codoping and M (M = Fe, Co, Cr, Cu) in the mode of surface doping promote the exsolution of Ni or Ni−M alloy nanoparticles, respectively. The analysis of energy and electronic behaviors reveals that there is an electronic interaction force between the doped atoms, the oxygen atoms, and the B-site element of the material itself. The electronic interaction force contributes to the difference in separation energy. The promotion of Ni exsolutions is attributed to the reduction of Ni−O bond energy and the weakening of the electronic interaction force of the Ni-B site element, which is beneficial for the exsolution of Ni elements.

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“…Transition-metal borides have become a new area to search for superhard materials (99) and novel catalysts (100). Clusters of transition-metal borides provide well-defined models to probe the nature of the boron-metal bonds (101,102), which are essential to understanding the structures and properties of bulk borides. The strong bonding capacities of the d orbitals with the boron s/p orbitals have led to the observations of a variety of interesting structures and bonding in transition-metal-doped boron clusters.…”

Section: Boron Transition-metal Multiple Bondsmentioning

confidence: 99%

Probing the Nature of the Transition-Metal-Boron Bonds and Novel Aromaticity in Small Metal-Doped Boron Clusters Using Photoelectron Spectroscopy

Chen

Cheung

Wang

2022

Annu. Rev. Phys. Chem.

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Photoelectron spectroscopy combined with quantum chemistry has been a powerful approach to elucidate the structures and bonding of size-selected boron clusters (B n−), revealing a prevalent planar world that laid the foundation for borophenes. Investigations of metal-doped boron clusters not only lead to novel structures but also provide important information about the metal-boron bonds that are critical to understanding the properties of boride materials. The current review focuses on recent advances in transition-metal-doped boron clusters, including the discoveries of metal-boron multiple bonds and metal-doped novel aromatic boron clusters. The study of the RhB− and RhB2O− clusters led to the discovery of the first quadruple bond between boron and a transition-metal atom, whereas a metal-boron triple bond was found in ReB2O− and IrB2O−. The ReB4− cluster was shown to be the first metallaborocycle with Möbius aromaticity, and the planar ReB6− cluster was found to exhibit aromaticity analogous to metallabenzenes. Expected final online publication date for the Annual Review of Physical Chemistry, Volume 73 is April 2022. Please see http://www.annualreviews.org/page/journal/pubdates for revised estimates.

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Direct Correlation of Mechanical Hardness and Chemical Bonding in Intermetallic Double Perovskite Borides Sc₂Ir_6–xPd_xB

Cited by 6 publications

References 42 publications

Dual‐Single‐Atom Tailoring with Bifunctional Integration for High‐Performance CO₂ Photoreduction

Dual‐Single‐Atom Tailoring with Bifunctional Integration for High‐Performance CO₂ Photoreduction

First-Principles Study on Exsolution of Ni and Ni–M (M = Fe, Co, Cr, Cu) Alloy Nanoparticles in the SrTiO₃ Model as the Perovskite Cathode of Solid Oxide Electrolysis Cells

Probing the Nature of the Transition-Metal-Boron Bonds and Novel Aromaticity in Small Metal-Doped Boron Clusters Using Photoelectron Spectroscopy

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Direct Correlation of Mechanical Hardness and Chemical Bonding in Intermetallic Double Perovskite Borides Sc2Ir6–xPdxB

Cited by 6 publications

References 42 publications

Dual‐Single‐Atom Tailoring with Bifunctional Integration for High‐Performance CO2 Photoreduction

Dual‐Single‐Atom Tailoring with Bifunctional Integration for High‐Performance CO2 Photoreduction

First-Principles Study on Exsolution of Ni and Ni–M (M = Fe, Co, Cr, Cu) Alloy Nanoparticles in the SrTiO3 Model as the Perovskite Cathode of Solid Oxide Electrolysis Cells

Probing the Nature of the Transition-Metal-Boron Bonds and Novel Aromaticity in Small Metal-Doped Boron Clusters Using Photoelectron Spectroscopy

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Direct Correlation of Mechanical Hardness and Chemical Bonding in Intermetallic Double Perovskite Borides Sc₂Ir_6–xPd_xB

Dual‐Single‐Atom Tailoring with Bifunctional Integration for High‐Performance CO₂ Photoreduction

Dual‐Single‐Atom Tailoring with Bifunctional Integration for High‐Performance CO₂ Photoreduction

First-Principles Study on Exsolution of Ni and Ni–M (M = Fe, Co, Cr, Cu) Alloy Nanoparticles in the SrTiO₃ Model as the Perovskite Cathode of Solid Oxide Electrolysis Cells