Strong Chemical Bonds

Notario, Rafael

doi:10.1002/9781118468586.epoc1006

Cited by 4 publications

(3 citation statements)

References 120 publications

(154 reference statements)

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“…Ti 2 C-based MXenes show an even stronger binding energy of −2.87 (−3.98) J/m 2 for Ti 2 CO 2 (Ti 2 CO). This corresponds to a binding energy of −1.38/–1.91 eV/U atom which is comparable to the U diatomic molecule’s (U 2 ) bond energies. − Similar binding strength for TMDs and Ti 2 C-based MXenes coatings is observed on α-U(001) and γ-U(111) surfaces (Table ) suggesting the interaction is insensitive to the phase and surface orientation of U. Thereby, TMDs (MoS 2 , MoSe 2 ), Ti 2 CO 2 , and Ti 2 CO layers can adhere to U surfaces forming stronger chemical bonds.…”

Section: Resultsmentioning

confidence: 71%

Two-Dimensional Nanomaterials as Anticorrosion Surface Coatings for Uranium Metal: Physical Insights from First-Principles Theory

Guo

Wang

Batista

et al. 2021

ACS Appl. Nano Mater.

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Corrosion protection is vital to ensure the reliability and longterm durability of metal components. Coating surfaces with two-dimensional (2D) materials is an attractive approach due to the strength, impermeability, and chemical inertness of many materials in this family. The selection of the best 2D coating relies on a detailed understanding of the interaction between 2D nanomaterials and the metal. In this paper, we report the first theoretical study on the interfacial properties of the 2D nanomaterial and metal uranium (U) using first-principles calculations. We concentrated on the study of protecting U metal surfaces because this material is very susceptible to surface corrosion, and it is of tremendous technological importance to the nuclear industry. The corrosion of U is a great challenge for its safe handling, usage, and storage. Six representative 2D nanomaterials, including graphene, h-BN, MoS 2 , MoSe 2 , and oxygen passivated Ti 2 C layer (Ti 2 CO 2 and Ti 2 CO), were selected from the 2D material library. Our calculations show that the binding energies of graphene and h-BN are smaller than −1.0 J/m 2 on U surfaces. The binding energies of MoS 2 and MoSe 2 are in the range from −1.5 to −2.0 J/m 2 . Ti 2 C-based MXenes (Ti 2 CO 2 and Ti 2 CO) have binding energies larger than −2.0 J/m 2 . The binding strength is traced back to the charge transfer at the interface which also leads to the quenching of surface magnetic moments. It is found that the binding strength is not sensitive to the phase and surface orientation of U metal. Among all the studied 2D nanomaterials, Ti 2 C-based MXenes are the most suitable coatings for U. These physical insights into the interfacial properties can provide guidance to the selection of chemically inert and thermodynamically stable 2D anticorrosion coatings that can strongly bind to the surfaces of U and other materials.

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Section: Resultsmentioning

confidence: 71%

Two-Dimensional Nanomaterials as Anticorrosion Surface Coatings for Uranium Metal: Physical Insights from First-Principles Theory

Guo

Wang

Batista

et al. 2021

ACS Appl. Nano Mater.

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“…19,20 Furthermore, different from the strong metallic or ionic bonds (>700 kJ mol −1 ) in metallic compounds, ZIFs characterized by relatively weak coordination bonds (<200 kJ mol −1 ) can reversibly evolve in the electrocatalytic cycle, which alleviates performance degradation caused by the separation of active metallic sites. 21,22 However, the application of ZIFs as an oxygen electrode in LOBs remains a grand challenge, and the reasons can be concluded as follows: (i) the poor electrical conductivity of pristine ZIFs inevitably leads to poor electrochemical performance; 23 (ii) the inappropriate electron acceptance–donation interaction between the metal sites and crucial reactants results in sluggish ORR/OER kinetics. Specifically, upon coupling between the representative Zn sites and reactants, the dominant Pauli repulsion gives rise to a high reaction energy barrier for Li 2 O 2 deposition and decomposition due to the fully occupied 3d-orbital of Zn sites.…”

Section: Introductionmentioning

confidence: 99%

Accelerating the reaction kinetics of lithium–oxygen chemistry by modulating electron acceptance–donation interaction in electrocatalysts

et al. 2022

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“…[ 30 ] By taking into account the reasoning behind the ideas of Pauling, [ 21 ] it can be affirmed that no direct relationship with the electronegativity has been effectively established, but, if it were, the calculation of slight differences would not directly result in a weakly bound system. [ 31 ] Besides the charge transfer, but the induction, polarization and mainly the electrostatic interaction are also considered vital effects to the hydrogen bond formation. [ 32 ] Some years ago, experimentalists and theoreticians have ascertained new prospects for the Y···H–X model, [ 33 ] such as the π‐clouds assuming the function of Y for interacting with proton donors.…”

Section: Introductionmentioning

confidence: 99%

The definitive challenge of forming uncommon pseudo‐π···H–F and C···H–F hydrogen bonds on cyclic and cubic nonpolar hydrocarbons

Santos

Carvalho

Oliveira

et al. 2020

J of Physical Organic Chem

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Due to the high symmetry and low polarity of the cyclopropane (C 3 H 6), cyclobutane (C 4 H 8), prismane (C 6 H 6), and cubane (C 8 H 8), it is widely known that these structures unlikely act as proton receptors to form intermolecular interactions with monoprotic acids, such as the hydrogen fluoride. Although the C 3 H 6 ÁÁÁHF, C 4 H 8 ÁÁÁHF, C 6 H 6 ÁÁÁHF, and C 8 H 8 ÁÁÁHF are weakly bound complexes, in this current work, all of them were definitively certified on the basis of a theoretical analysis. In according with the structural parameters and spectroscopy modes appraised through the density-functional theory calculations, the more accentuated perturbations are manifested in the hydrogen fluoride. The new hydrogen bond forms framed as pseudo-πÁÁÁH and CÁÁÁH were unveiled through the calculations of the quantum theory of atoms in molecules and natural bond orbital. In this context, the knowledge about the nature of these hydrogen bonds is necessary, wherein it used the symmetry-adapted perturbation theory for computing the contributions of the electrostatic, polarization, exchange, dispersion, and charge transfer terms. Lastly, the practical behavior of these hydrocarbons under the condition to form intermolecular interactions was examined by taking into account the solvent effect with calculations of the polarizable continuum model.

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Strong Chemical Bonds

Cited by 4 publications

References 120 publications

Two-Dimensional Nanomaterials as Anticorrosion Surface Coatings for Uranium Metal: Physical Insights from First-Principles Theory

Two-Dimensional Nanomaterials as Anticorrosion Surface Coatings for Uranium Metal: Physical Insights from First-Principles Theory

Accelerating the reaction kinetics of lithium–oxygen chemistry by modulating electron acceptance–donation interaction in electrocatalysts

The definitive challenge of forming uncommon pseudo‐π···H–F and C···H–F hydrogen bonds on cyclic and cubic nonpolar hydrocarbons

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