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A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Computational and Theoretical Chemistry".

Deadline for manuscript submissions: closed (15 January 2024) | Viewed by 4827

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Dr. Zhi-Hao Cui

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Guest Editor

Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, CA, USA
Interests: theoretical chemistry; first-principles calculations; correlated materials; catalysis; superconductivity

Prof. Dr. Jinjian Zhou

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Guest Editor

School of Physics, Beijing Institute of Technology, Beijing, China
Interests: electronic structure; density functional theory

Special Issue Information

Dear Colleagues,

Currently, with the rapid increase in computing power, computer simulation/prediction of material properties has become an indispensable research tool. Based on different subject backgrounds and material categories, several representative classes of approaches have been invented to this: (i) Quantum chemistry-based electronic structure calculations; (ii) Molecular dynamics/Monte Carlo-based classical simulations; and (iii) Machine learning/informatics-based statistical methods.

Despite the great success of these methods, there exist great challenges that demand the development and application of new methods. For instance, transition metal compounds require new computational frameworks that handle strong electronic correlation; inhomogeneous/amorphous materials and large molecules require large-scale computational methods and implementation; high-throughput material property screening requires faster and more reliable machine learning algorithms; etc.

This Special Issue, therefore, focuses on the use of computational methods to investigate materials and their properties. The broad scope of potential article topics includes novel simulation theory, efficient algorithm and computer implementation, and their applications to realistic materials and molecules.

Dr. Zhi-Hao Cui
Prof. Dr. Jinjian Zhou
Guest Editors

Manuscript Submission Information

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Keywords

quantum chemistry
electronic structure calculations
simulations
computational methods
materials

Published Papers (4 papers)

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Research

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10 pages, 7012 KiB

Open AccessArticle

Theoretical Insights on ORR Activity of Sn-N-C Single-Atom Catalysts

by Yuhui Zhang, Boyang Li and Yaqiong Su

Molecules 2023, 28(14), 5571; https://doi.org/10.3390/molecules28145571 - 21 Jul 2023

Cited by 3 | Viewed by 1154

Abstract

The advancement of efficient and stable single-atom catalysts (SACs) has become a pivotal pursuit in the field of proton exchange membrane fuel cells (PEMFCs) and metal-air batteries (MABs), aiming to enhance the utilization of clean and sustainable energy sources. The development of such SACs has been greatly significant in facilitating the oxygen reduction reaction (ORR) process, thereby contributing to the progress of these energy conversion technologies. However, while transition metal-based SACs have been extensively studied, there has been comparatively less exploration of SACs based on p-block main-group metals. In this study, we conducted an investigation into the potential of p-block main-group Sn-based SACs as a cost-effective and efficient alternative to platinum-based catalysts for the ORR. Our approach involved employing density functional theory (DFT) calculations to systematically examine the catalyst properties of Sn-based N-doped graphene SACs, the ORR mechanism, and their electrocatalytic performance. Notably, we employed an H atom-decorated N-based graphene matrix as a support to anchor single Sn atoms, creating a contrast catalyst to elucidate the differences in activity and properties compared to pristine Sn-based N-doped graphene SACs. Through our theoretical analysis, we gained a comprehensive understanding of the active structure of Sn-based N-doped graphene electrocatalysts, which provided a rational explanation for the observed high four-electron reactivity in the ORR process. Additionally, we analyzed the relationship between the estimated overpotential and the electronic structure properties, revealing that the single Sn atom was in a +2 oxidation state based on electronic analysis. Overall, this work represented a significant step towards the development of efficient and cost-effective SACs for ORR which could alleviate environmental crises, advance clean and sustainable energy sources, and contribute to a more sustainable future. Full article

(This article belongs to the Special Issue Computational and Theoretical Chemistry for Material Research)

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13 pages, 756 KiB

Open AccessArticle

The Oxygen Evolution Reaction at MoS₂ Edge Sites: The Role of a Solvent Environment in DFT-Based Molecular Simulations

by Estefania German and Ralph Gebauer

Molecules 2023, 28(13), 5182; https://doi.org/10.3390/molecules28135182 - 03 Jul 2023

Viewed by 1180

Abstract

Density functional theory (DFT) calculations are employed to study the oxygen evolution reaction (OER) on the edges of stripes of monolayer molybdenum disulfide. Experimentally, this material has been shown to evolve oxygen, albeit with low efficiency. Previous DFT studies have traced this low catalytic performance to the unfavourable adsorption energies of some reaction intermediates on the MoS₂ edge sites. In this work, we study the effects of the aqueous liquid surrounding the active sites. A computational approach is used, where the solvent is modeled as a continuous medium providing a dielectric embedding of the catalyst and the reaction intermediates. A description at this level of theory can have a profound impact on the studied reactions: the calculated overpotential for the OER is lowered from 1.15 eV to 0.77 eV. It is shown that such variations in the reaction energetics are linked to the polar nature of the adsorbed intermediates, which leads to changes in the calculated electronic charge density when surrounded by water. These results underline the necessity to computationally account for solvation effects, especially in aqueous environments and when highly polar intermediates are present. Full article

(This article belongs to the Special Issue Computational and Theoretical Chemistry for Material Research)

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12 pages, 2634 KiB

Open AccessArticle

Experimental and Simulation Studies on Hematite Interaction with Na-Metasilicate Pentahydrate

by Gonzalo R. Quezada, Norman Toro, R. S. Krishna, Subhabrata Mishra, Pedro Robles, Ivan Salazar, Enoque Mathe and Ricardo I. Jeldres

Molecules 2023, 28(8), 3629; https://doi.org/10.3390/molecules28083629 - 21 Apr 2023

Cited by 1 | Viewed by 1312

Abstract

Iron ore is a fundamental pillar in construction globally, however, its process is highly polluting and deposits are becoming less concentrated, making reusing or reprocessing its sources a sustainable solution to the current industry. A rheological analysis was performed to understand the effect of sodium metasilicate on the flow curves of concentrated pulps. The study was carried out in an Anton Paar MCR 102 rheometer, showing that, in a wide range of dosages, the reagent can reduce the yield stress of the slurries, which would result in lower energy costs for transporting the pulps by pumping. To understand the behavior observed experimentally, computational simulation has been used by means of quantum calculations to represent the metasilicate molecule and the molecular dynamics to study the adsorption of metasilicate on the hematite surface. It has been possible to obtain that the adsorption is stable on the surface of hematite, where increasing the concentration of metasilicate increases its adsorption on the surface. The adsorption could be modeled by the Slips model where there is a delay in adsorption at low concentrations and then a saturated value is reached. It was found that metasilicate requires the presence of sodium ions to be adsorbed on the surface by means of a cation bridge-type interaction. It is also possible to identify that it is absorbed by means of hydrogen bridges, but to a lesser extent than the cation bridge. Finally, it is observed that the presence of metasilicate adsorbed on the surface modifies the net surface charge, increasing it and, thus, generating the effect of dispersion of hematite particles which experimentally is observed as a decrease in rheology. Full article

(This article belongs to the Special Issue Computational and Theoretical Chemistry for Material Research)

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Review

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35 pages, 1581 KiB

Open AccessReview

An Update in Computational Methods for Environmental Monitoring: Theoretical Evaluation of the Molecular and Electronic Structures of Natural Pigment–Metal Complexes

by Gabriella Josephine Maranata, Sandra Megantara and Aliya Nur Hasanah

Molecules 2024, 29(7), 1680; https://doi.org/10.3390/molecules29071680 - 08 Apr 2024

Viewed by 556

Abstract

Metals are beneficial to life, but the presence of these elements in excessive amounts can harm both organisms and the environment; therefore, detecting the presence of metals is essential. Currently, metal detection methods employ powerful instrumental techniques that require a lot of time and money. Hence, the development of efficient and effective metal indicators is essential. Several synthetic metal detectors have been made, but due to their risk of harm, the use of natural pigments is considered a potential alternative. Experiments are needed for their development, but they are expensive and time-consuming. This review explores various computational methods and approaches that can be used to investigate metal–pigment interactions because choosing the right methods and approaches will affect the reliability of the results. The results show that quantum mechanical methods (ab initio, density functional theory, and semiempirical approaches) and molecular dynamics simulations have been used. Among the available methods, the density functional theory approach with the B3LYP functional and the LANL2DZ ECP and basis set is the most promising combination due to its good accuracy and cost-effectiveness. Various experimental studies were also in good agreement with the results of computational methods. However, deeper analysis still needs to be carried out to find the best combination of functions and basis sets. Full article

(This article belongs to the Special Issue Computational and Theoretical Chemistry for Material Research)

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