Density Functional Theory (DFT) Calculations and Catalysis

Lee, Yong‐Kul

doi:10.3390/catal11040454

Cited by 13 publications

(5 citation statements)

References 11 publications

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“…133,134 In addition to these landmarks, facilitating the use of machine-learning methods for theoretical calculation is versatile approach for in-depth kinetic modeling of the focused catalyst interfaces, which can be used to predict the reaction mechanism by calculating the energy levels of the electrons in the catalytic material and the interactions between the electrons and the ions in the electrolyte. [135][136][137][138] (iii) (Photo)electrocatalyst recycling and regeneration: Under harsh catalytic conditions, the degradation of catalytic performance in terms of activity, selectivity and durability, is always difficult to predict and prevent. Even, the improper handling of the deactivated (photo)electrocatalysts has caused serious implications, including waste generation and resource depletion.…”

Section: (I) Multiple Design Strategies For Advanced 2d Nanomaterialsmentioning

confidence: 99%

Design of 2D nanomaterials (photo-)electrocatalysts for biomass valorization coupled with H2 production

Mohazzab,

Torabi,

Gao

2024

Preprint

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Electrocatalytic water splitting driven by renewable energy is a promising strategy for sustainable hydrogen production. However, the slow oxygen evolution reaction (OER) kinetics severely limit the rate of the hydrogen evolution reaction (HER) and the overall energy conversion efficiency of the water electrolyzer. To overcome this challenge, hybrid water electrolysis systems have been developed which replace the sluggish OER with thermodynamically and kinetically favorable biomass (photo-)electro-oxidation. In addition, these system allow for the simultaneous production of value-added chemical products. This review highlights the design strategies related to the host structure remodeling and structure assembly design of two-dimensional (2D) nanomaterial-based (photo)electrocatalysts, as well as their wide application in hybrid water electrolysis. Moreover, the current challenges and emerging strategies for the development of advanced (photo-)electrocatalysts and industrial-scale systems are emphasized.

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Section: (I) Multiple Design Strategies For Advanced 2d Nanomaterialsmentioning

confidence: 99%

Design of 2D nanomaterials (photo-)electrocatalysts for biomass valorization coupled with H2 production

Mohazzab,

Torabi,

Gao

2024

Preprint

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“…DFT calculations, established by Hohenberg and Kohn, reveals that energy is a unique function of density. Advances in DFT has made it possible to analyze and predict catalytic activity of a system [169] . For example, S.A. French [170] studied the active sites of chiral ruthenium catalyst in transfer hydrogenation catalyst using DFT calculation and analyzed the effect of the structural feature.…”

Section: Theoretical Approach On Active Sitesmentioning

confidence: 99%

“…Advances in DFT has made it possible to analyze and predict catalytic activity of a system. [169] For example, S.A. French [170] studied the active sites of chiral ruthenium catalyst in transfer hydrogenation catalyst using DFT calculation and analyzed the effect of the structural feature. In this study, different ligands were used to study the structureactivity relationship in asymmetric reaction using quadrant approach to ascertain the constrained geometry and transition state of the catalyst which help in understanding the catalytic behavior of the system.…”

Section: Theoretical Approach On Active Sitesmentioning

confidence: 99%

Porous Silica Support for Immobilizing Chiral Metal Catalyst: Unravelling the Activity of Catalyst on Asymmetric Organic Transformations

2022

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The role of chiral metal catalysts in asymmetric reactions has developed a new forte for researchers worldwide to boost chiral synthesis in various sectors. By controlling specific interactions among chiral ligands, metal catalysts and the support material, one can design a more selective and efficient chiral heterogeneous catalytic system. Silica has been extensively used as support material in various heterogeneous systems due to its activity, stability, better recovery, and recyclability. This review details recent advances in preparation of the silica suppported chiral catalysts and their applications for various chiral transformatios such as Aldol reaction, Henry reaction, transfer hydrogenation, epoxidation, Passerini reaction etc. The review also covers different mechanisms of immobilization viz., adsorption, electrostatic and covalent interactions. The interaction mechanism of chiral metal catalyst with silica support and factors like matrix pore size and ligand confinement that influence the catalytic performance of enantioselective transformations have also been discussed.

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“…They have led to a number of impressive discoveries [10,11] and successful applications of DFT to study the electronic structure and properties of atoms, molecules, and solids. For example, DFT calculations have been used to predict the stability and reactivity of transition metal catalysts, which are widely used in chemical reactions [12].…”

Section: Introductionmentioning

confidence: 99%

Electronic Structure and Mechanical Properties of Solvated Montmorillonite Clay Using Large-Scale DFT Method

et al. 2023

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Montmorillonite clay (MMT) has been widely used in engineering and environmental applications as a landfill barrier and toxic waste repository due to its unique property as an expandable clay mineral that can absorb water easily. This absorption process rendered MMT to be highly exothermic due to electrostatic interactions among molecules and hydrogen bonds between surface atoms. A detailed study of a large supercell model of structural clay enables us to predict long-term nuclear waste storage. Herein, a large solvent MMT model with 4071 atoms is studied using ab initio density functional theory. The DFT calculation and analysis clarify the important issues, such as bond strength, solvation effect, elasticity, and seismic wave velocities. These results are compared to our previous study on crystalline MMT (dry). The solvated MMT has reduced shear modulus (G), bulk modulus (K), and Young’s modulus (E). We observe that the conduction band (CB) in the density of states (DOS) of solvated MMT model has a single, conspicuous peak at −8.5 eV. Moreover, the atom-resolved partial density of states (PDOS) summarizes the roles played by each atom in the DOS. These findings illuminate numerous potential sophisticated applications of MMT clay.

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Density Functional Theory (DFT) Calculations and Catalysis

Abstract: Catalysis plays a fundamental role in the establishment of sustainable chemical technologies that are efficient in terms of energy and atoms [...]

Cited by 13 publications

References 11 publications

Design of 2D nanomaterials (photo-)electrocatalysts for biomass valorization coupled with H2 production

Design of 2D nanomaterials (photo-)electrocatalysts for biomass valorization coupled with H2 production

Porous Silica Support for Immobilizing Chiral Metal Catalyst: Unravelling the Activity of Catalyst on Asymmetric Organic Transformations

Electronic Structure and Mechanical Properties of Solvated Montmorillonite Clay Using Large-Scale DFT Method

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