Theoretical study of electronic properties and spin density in Pt-Co alloys

Guevara, U; López, Raḿon; Blanco, José M.; Nuñez, Jesús David Brito

doi:10.1088/2053-1591/ab2c50

Cited by 5 publications

(5 citation statements)

References 15 publications

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“…The computational models and methods used to obtain the thermodynamic and physical properties of systems with a certain number of particles have evolved so fast that it is feasible to analyze structures with hundreds of atoms in unitary cells, thus resulting in a more approachable task [1][2][3]. However, the solution to these problems leads to new questions, challenges, and materials to study, as well as new applications of these methods and models to different areas such as medicine, chemistry, and materials science [4][5][6][7].…”

Section: Introductionmentioning

confidence: 99%

Characterization of the 1-(5-(4,5-Dimethyl-1,3,2-dioxoborolan-2-yl)thiophen-2-yl)ethanone Using NMR 13C, 1H and 11B through the Density Functional Theory

Guevara

Lozada-Yavina

et al. 2023

Materials

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The use of computational methods that allow us to perform characterization on new compounds is not a novelty; nevertheless, the degree of complexity of the structures makes their study more challenging since new techniques and methods are required to adjust to the new structural model. The case of nuclear magnetic resonance characterization of boronate esters is fascinating because of its widespread use in materials science. In this paper, we use density functional theory to characterize the structure of the compound 1-[5-(4,5-Dimethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]ethanonea by means of nuclear magnetic resonance. We studied the compound in its solid form with the PBE–GGA and PBEsol–GGA functionals, with a set of plane wave functions and an augmented wave projector, which included gauge in CASTEP and its molecular structure with the B3LYP functional using the package Gaussian 09. In addition, we performed the optimization and calculation of the chemical shifts and isotropic nuclear magnetic resonance shielding of 1H, 13C, and 11B. Finally, we analyzed and compared the theoretical results with experimental diffractometric data observing a good approximation.

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Section: Introductionmentioning

confidence: 99%

Characterization of the 1-(5-(4,5-Dimethyl-1,3,2-dioxoborolan-2-yl)thiophen-2-yl)ethanone Using NMR 13C, 1H and 11B through the Density Functional Theory

Guevara

Lozada-Yavina

et al. 2023

Materials

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“…40 The surface variables do not appear in the mathematical description of the slope. The original scaling relationship 40 was put forward for the adsorption energies for the hydrogen containing molecules AH x (A = C, O, H, N, and S) on different metal surfaces, denoted as E ads (AH x ), and the adsorption energy of the central atom A, denoted as E ads (A), is given by (13) where E ads (AH x ) is the adsorption energy of the species AH x , E ads (A) is the adsorption energy of the species (A), γ is the scaling factor or slope, and ξ is the intercept. The scaling relationship is derived from the concept of effective medium theory and the d-band center model: (1) Effective medium theory predicts an optimal electron density n 0 that results in the lowest energy position for an atom.…”

Section: Down Spinmentioning

confidence: 99%

“…In the case of alloy catalysts, the effect of magnetism becomes even more prominent due to the charge transfer between the components. The interplay between charge transfer and magnetism can affect the activity and selectivity of alloy catalysts, and this has been investigated in several studies. , It was highlighted that the angular momentum plays a crucial role in reactions like OER when one of the reactants or reaction intermediates is magnetic In nonmagnetic anodes, oxygen can only be produced in an excited nonmagnetic state without violating the conservation of angular momentum. This is because neither water nor hydrogen are magnetic.…”

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confidence: 99%

Insights into Heterogeneous Catalysis on Surfaces with 3d Transition Metals: Spin-Dependent Chemisorption Models and Magnetic Field Effects

Bhattacharjee,

Ram,

Lee

2023

J. Phys. Chem. Lett.

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This Perspective provides an overview of recent developments in the field of 3d transition metal (TM) catalysts for different reactions, including oxygen-based reactions such as the oxygen reduction reaction (ORR) and oxygen evolution reaction (OER). The spin moments of 3d TMs can be exploited to influence chemical reactions, and recent advances in this area, including the theory of chemisorption based on spin-dependent d-band centers and magnetic field effects, are discussed. The Perspective also explores the use of scaling relationships and surface magnetic moments in catalyst design as well as the effect of magnetism on chemisorption and vice versa. In addition, recent studies on the influence of a magnetic field on the ORR and the OER are presented, demonstrating the potential of ferromagnetic catalysts to enhance these reactions through spin polarization.

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“…This in turn leads to the discovery of new materials and methods, and their application in various areas of science, such as chemistry, physics, and engineering, among others. In this sense, each problem solved is an opportunity for the discovery of new knowledge and advances in materials science [3][4][5][6].…”

Section: Introductionmentioning

confidence: 99%

Optoelectronic Response to the Fluor Ion Bond on 4-(4,4,5,5-Tetramethyl-1,3,2-dioxoborolan-2-yl)benzaldehyde

Guevara,

Núñez,

Pérez

et al. 2024

IJMS

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Boronate esters are a class of compounds containing a boron atom bonded to two oxygen atoms in an ester group, often being used as precursors in the synthesis of other materials. The characterization of the structure and properties of esters is usually carried out by UV-visible, infrared, and nuclear magnetic resonance (NMR) spectroscopic techniques. With the aim to better understand our experimental data, in this article, the density functional theory (DFT) is used to analyze the UV-visible and infrared spectra, as well as the isotropic shielding and chemical shifts of the hydrogen atoms 1H, carbon 13C and boron 11B in the compound 4-(4,4,5,5-tetramethyl-1,3,2-dioxoborolan-2-yl)benzaldehyde. Furthermore, this study considers the change in its electronic and spectroscopic properties of this particular ester, when its boron atom is coordinated with a fluoride anion. The calculations were carried out using the LSDA and B3LYP functionals in Gaussian-16, and PBE in CASTEP. The results show that the B3LYP functional gives the best approximation to the experimental data. The formation of a coordinated covalent B–F bond highlights the remarkable sensitivity of the NMR chemical shifts of carbon, oxygen, and boron atoms and their surroundings. Furthermore, this bond also highlights the changes in the electron transitions bands n→π* and π→π* during the absorption and emission of a photon in the UV-vis, and in the stretching bands of the C=C bonds, and bending of BO2 in the infrared spectrum. This study not only contributes to the understanding of the properties of boronate esters but also provides important information on the interactions and responses optoelectronic of the compound when is bonded to a fluorine atom.

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Theoretical study of electronic properties and spin density in Pt-Co alloys

Cited by 5 publications

References 15 publications

Characterization of the 1-(5-(4,5-Dimethyl-1,3,2-dioxoborolan-2-yl)thiophen-2-yl)ethanone Using NMR 13C, 1H and 11B through the Density Functional Theory

Characterization of the 1-(5-(4,5-Dimethyl-1,3,2-dioxoborolan-2-yl)thiophen-2-yl)ethanone Using NMR 13C, 1H and 11B through the Density Functional Theory

Insights into Heterogeneous Catalysis on Surfaces with 3d Transition Metals: Spin-Dependent Chemisorption Models and Magnetic Field Effects

Optoelectronic Response to the Fluor Ion Bond on 4-(4,4,5,5-Tetramethyl-1,3,2-dioxoborolan-2-yl)benzaldehyde

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