Computational Chemistry in Metallurgy, Materials and Energy

Topic Information

Dear Colleagues,

Computational chemistry has progressed significantly in recent decades due to the rapid advancement of supercomputers and algorithms. Various ab initio and semi-empirical methods combined with the most advanced machine learning and enhanced sampling techniques are now freely available in many open-sourced packages. Even though these methods were originally used in fundamental physics and chemistry, applications in relatively traditional and application-oriented research areas, such as metallurgy, materials and energy, have emerged rapidly in recent years. Atomistic simulation techniques in computational chemistry have so far been instrumental in an atomistic-scale understanding of complex mechanisms and structures in severe conditions with high temperatures or pressures, which are almost inaccessible by experimentation but are essential for the optimization of processes and the tuning of product properties. The present Topic is aimed at presenting the most advanced computational chemistry methods to understand the evolution of matter structures and properties, as well as reaction mechanisms in the processes related to metallurgy, materials and energy. While the research objectives are very broad, methods combined with state-of-the-art artificial intelligence and enhanced sampling techniques to obtain the potential energy landscape, along with structural evolution, are more than welcome. We invite authors to contribute original research articles and review articles covering the current progress in these areas. Potential topics include, but are not limited to:

• Computational chemistry in metallurgy, including the study of any raw materials or reactions in both ferrous and non-ferrous metallurgical process
• Computational chemistry in materials, especially for the study of novel carbonaceous materials and two-dimensional materials with new structures or advanced properties
• Computational chemistry in energy, especially the study of the transformation mechanisms of various kinds of fossil and non-fossil fuels including coal, biomass, etc
• Computational chemistry in any other area with an aim of understanding structures or mechanisms at an atomistic scale.

Prof. Dr. Kejiang Li
Prof. Dr. Guangyue Li
Prof. Dr. Qifan Zhong
Topic Editors

Participating Journals

Journal Name	Impact Factor	CiteScore	Launched Year	First Decision (median)	APC
Energies energies	3.0	6.2	2008	17.5 Days	CHF 2600
Materials materials	3.1	5.8	2008	15.5 Days	CHF 2600
Molecules molecules	4.2	7.4	1996	15.1 Days	CHF 2700
Nanomaterials nanomaterials	4.4	8.5	2010	13.8 Days	CHF 2900
Solids solids	2.4	3.4	2020	20.5 Days	CHF 1000

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Published Papers (8 papers)

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All Energies Materials Molecules Nanomaterials Solids

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14 pages, 9295 KiB  

Open AccessArticle

Taxifolin Adsorption on Nitrogenated Graphenes: Theoretical Insights

by Igor Petrushenko

Solids 2024, 5(3), 341-354; https://doi.org/10.3390/solids5030023 - 1 Jul 2024

Viewed by 777

Abstract

Solid-state drug delivery systems for the drug substances transport are of great importance nowadays. In the present work, the non-covalent interactions between taxifolin (Tax) and graphene as well as nitrogenated (N-doped) graphenes were systematically studied by using a wide set of [...] Read more.

Solid-state drug delivery systems for the drug substances transport are of great importance nowadays. In the present work, the non-covalent interactions between taxifolin (Tax) and graphene as well as nitrogenated (N-doped) graphenes were systematically studied by using a wide set of theoretical techniques. Symmetry-adapted perturbation theory (SAPT0) calculations confirmed more favorable adsorption of Tax on N-doped graphenes compared to pristine graphene. It was established that dispersion interactions play the main role in the attractive interactions (>60%), whereas electrostatic and induction forces contribute only moderately to the attraction (~25% and 7–8%, respectively). Independent gradient model (IGM) analysis visually demonstrated the existence of dispersion interactions and hydrogen bonding in the studied Tax complexes. Ab initio molecular dynamics calculations indicated stability of these complexes at different temperatures. Our results show that N-doped graphenes with the enhanced interaction energy (E_int) toward Tax are promising candidates for the technical realization of the targeted drug delivery systems. Full article

(This article belongs to the Topic Computational Chemistry in Metallurgy, Materials and Energy)

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15 pages, 9104 KiB  

Open AccessArticle

Understanding Chromium Slag Recycling with Sintering–Ironmaking Processes: Influence of Cr₂O₃ on the Sinter Microstructure and Mechanical Properties of the Silico–Ferrite of Calcium and Aluminum (SFCA)

by Ju Xu, Guojun Ma, Mengke Liu, Xiang Zhang, Dingli Zheng, Tianyu Du, Yanheng Luo and Wei Zhang

Molecules 2024, 29(10), 2382; https://doi.org/10.3390/molecules29102382 - 18 May 2024

Viewed by 1066

Abstract

Chromium slag is a solid waste of chromium salt production, which contains highly toxic Cr(VI) and significant amounts of valuable metals, such as Fe and Cr. Recycling chromium slag as a raw sintering material in sintering–ironmaking processes can simultaneously reduce toxic Cr(VI) and [...] Read more.

Chromium slag is a solid waste of chromium salt production, which contains highly toxic Cr(VI) and significant amounts of valuable metals, such as Fe and Cr. Recycling chromium slag as a raw sintering material in sintering–ironmaking processes can simultaneously reduce toxic Cr(VI) and recover valuable metals. A micro-sintering experiment, compressive strength test, microhardness test, and first-principles calculation are performed to investigate the influence of Cr₂O₃ on the sintering microstructure and mechanical properties of the silico-ferrite of calcium and aluminum (SFCA) in order to understand the basis of the sintering process with chromium slag addition. The results show that the microstructure of SFCA changes from blocky to interwoven, with further increasing Cr₂O₃ content from 0 wt% to 3 wt%, and transforms to blocky with Cr₂O₃ content increasing to 5 wt%. Cr₂O₃ reacts with Fe₂O₃ to form (Fe_1−xCr_x)₂O₃ (0 ≤ x ≤ 1), which participates in forming SFCA. With the increase in Cr doping concentrations, the hardness of SFCA first decreases and then increases, and the toughness increases. When Cr₂O₃ content increases from 0 wt% to 3 wt%, the SFCA microhardness decreases and the compressive strength of the sintered sample increases. Further increasing Cr₂O₃ contents to 5 wt%, the SFCA microhardness increases, and the compressive strength of sintered sample decreases. Full article

(This article belongs to the Topic Computational Chemistry in Metallurgy, Materials and Energy)

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21 pages, 4058 KiB  

Open AccessReview

Developments in Atomistic and Nano Structure Evolution Mechanisms of Molten Slag Using Atomistic Simulation Methods

by Chunhe Jiang, Kejiang Li, Zhisheng Bi, Shufang Ma, Jianliang Zhang, Bo Liu and Jiaqi Li

Nanomaterials 2024, 14(5), 464; https://doi.org/10.3390/nano14050464 - 3 Mar 2024

Viewed by 1457

Abstract

Molten slag has different properties depending on its composition. The relationship between its composition, structure, and properties has been the focus of attention in industrial manufacturing processes. This review describes the atomistic scale mechanisms by which oxides of different compositions affect the properties [...] Read more.

Molten slag has different properties depending on its composition. The relationship between its composition, structure, and properties has been the focus of attention in industrial manufacturing processes. This review describes the atomistic scale mechanisms by which oxides of different compositions affect the properties and structure of slag, and depicts the current state of research in the atomic simulation of molten slag. At present, the research on the macroscopic properties of molten slag mainly focuses on viscosity, free-running temperature, melting point, and desulphurization capacity. Regulating the composition has become the most direct and effective way to control slag properties. Analysis of the microevolution mechanism is the fundamental way to grasp the macroscopic properties. The microstructural evolution mechanism, especially at the atomic and nanoscale of molten slag, is reviewed from three aspects: basic oxides, acidic oxides, and amphoteric oxides. The evolution of macroscopic properties is analyzed in depth through the evolution of the atomic structure. Resolution of the macroscopic properties of molten slag by the atomic structure plays a crucial role in the development of fundamental theories of physicochemistry. Full article

(This article belongs to the Topic Computational Chemistry in Metallurgy, Materials and Energy)

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15 pages, 21950 KiB  

Open AccessArticle

Unravelling the Flotation Performance of 1-Hydroxy-2-naphthyl hydroxamic Acid and Styrene Phosphonic Acid Collectors on Monazite Using Experiments and DFT Calculations

by Weiwei Wang, Zhengyao Li, Weiyao Zhu, Shaochun Hou and Chunlei Guo

Molecules 2024, 29(5), 1052; https://doi.org/10.3390/molecules29051052 - 28 Feb 2024

Viewed by 835

Abstract

The atomic-level structure and electronic properties of monazite were investigated using a first-principles method based on density functional theory (DFT). First, the geometric structure of monazite was optimized, followed by calculations of its Mulliken population, electron density, and density of states, which were [...] Read more.

The atomic-level structure and electronic properties of monazite were investigated using a first-principles method based on density functional theory (DFT). First, the geometric structure of monazite was optimized, followed by calculations of its Mulliken population, electron density, and density of states, which were subsequently analyzed. The findings of this analysis suggest that monazite is highly susceptible to cleavage along the {100} plane during crushing and grinding. When SPA was utilized as the collector, the recovery rate of monazite was higher than that when LF-P8 was used. The zeta potential and adsorption energy results indicated that the zeta potential after SPA adsorption tended towards negativity, and the adsorption energy was smaller, indicating that SPA exhibited stronger adsorption performance. LF-P8 was stably adsorbed on the monazite (100) surface via mononuclear double coordination. SPA was stably adsorbed on the surface of monazite (100) via binuclear double coordination. The results of this study provide valuable insights into the adsorption of monazite by commonly used flotation collectors. These findings are of substantial importance for future endeavors in designing flotation collectors capable of achieving selective monazite flotation. Full article

(This article belongs to the Topic Computational Chemistry in Metallurgy, Materials and Energy)

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17 pages, 4437 KiB  

Open AccessArticle

Origin of Li⁺ Solvation Ability of Electrolyte Solvent: Ring Strain

by Jihoon Choi, Kyoung-Hee Shin and Young-Kyu Han

Materials 2023, 16(21), 6995; https://doi.org/10.3390/ma16216995 - 31 Oct 2023

Viewed by 1522

Abstract

Developing new organic solvents to support the use of Li metal anodes in secondary batteries is an area of great interest. In particular, research is actively underway to improve battery performance by introducing fluorine to ether solvents, as these are highly compatible with [...] Read more.

Developing new organic solvents to support the use of Li metal anodes in secondary batteries is an area of great interest. In particular, research is actively underway to improve battery performance by introducing fluorine to ether solvents, as these are highly compatible with Li metal anodes because fluorine imparts high oxidative stability and relatively low Li-ion solvation ability. However, theoretical analysis of the solvation ability of organic solvents mostly focuses on the electron-withdrawing capability of fluorine. Herein, we analyze the effect of the structural characteristics of solvents on their Li⁺ ion solvation ability from a computational chemistry perspective. We reveal that the structural constraints imposed on the oxygen binding sites in solvent molecules vary depending on the structural characteristics of the N-membered ring formed by the interaction between the organic solvent and Li⁺ ions and the internal ring containing the oxygen binding sites. We demonstrate that the structural strain of the organic solvents has a comparable effect on Li⁺ solvation ability seen for the electrical properties of fluorine elements. This work emphasizes the importance of understanding the structural characteristics and strain when attempting to understand the interactions between solvents and metal cations and effectively control the solvation ability of solvents. Full article

(This article belongs to the Topic Computational Chemistry in Metallurgy, Materials and Energy)

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21 pages, 11771 KiB  

Open AccessArticle

The Adsorption Mechanisms of SF₆-Decomposed Species on Tc- and Ru-Embedded Phthalocyanine Surfaces: A Density Functional Theory Study

by Rou Xue, Wen Jiang, Xing He, Huihui Xiong, Gang Xie and Zhifeng Nie

Molecules 2023, 28(20), 7137; https://doi.org/10.3390/molecules28207137 - 17 Oct 2023

Cited by 2 | Viewed by 1053

Abstract

Designing high-performance materials for the detection or removal of toxic decomposition gases of sulfur hexafluoride is crucial for both environmental monitoring and human health preservation. Based on first-principles calculations, the adsorption performance and gas-sensing properties of unsubstituted phthalocyanine (H₂Pc) and H [...] Read more.

Designing high-performance materials for the detection or removal of toxic decomposition gases of sulfur hexafluoride is crucial for both environmental monitoring and human health preservation. Based on first-principles calculations, the adsorption performance and gas-sensing properties of unsubstituted phthalocyanine (H₂Pc) and H₂Pc doped with 4d transition metal atoms (TM = Tc and Ru) towards five characteristic decomposition components (HF, H₂S, SO₂, SOF₂, and SO₂F₂) were simulated. The findings indicate that both the TcPc and RuPc monolayers are thermodynamically and dynamically stable. The analysis of the adsorption energy indicates that H₂S, SO₂, SOF₂, and SO₂F₂ underwent chemisorption on the TcPc monolayer. Conversely, the HF molecules were physisorbed through interactions with H atoms. The chemical adsorption of H₂S, SO₂, and SOF₂ occurred on the RuPc monolayer, while the physical adsorption of HF and SO₂F₂ molecules was observed. Moreover, the microcosmic mechanism of the gas–adsorbent interaction was elucidated by analyzing the charge density differences, electron density distributions, Hirshfeld charges, and density of states. The TcPc and RuPc monolayers exhibited excellent sensitivity towards H₂S, SO₂, and SOF₂, as evidenced by the substantial alterations in the band gaps and work functions of the TcPc and RuPc nanosheets. Our calculations hold significant value for exploring the potential chemical sensing applications of TcPc and RuPc monolayers in gas sensing, with a specific focus on detecting sulfur hexafluoride. Full article

(This article belongs to the Topic Computational Chemistry in Metallurgy, Materials and Energy)

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10 pages, 2961 KiB  

Open AccessArticle

The Adsorption Behaviors of CO and H₂ to FeO onto CaO Surfaces: A Density Functional Theory Study

by Ziming Wang, Yaqiang Li, Yaping Dou, Kejiang Li, Wanhai Yu and Pengcheng Sheng

Molecules 2023, 28(16), 5971; https://doi.org/10.3390/molecules28165971 - 9 Aug 2023

Cited by 2 | Viewed by 1313

Abstract

The adsorption behaviors of CO and H₂ to FeO onto CaO surfaces have been studied using the density functional theory (DFT) to determine the reactions of FeO by CO and H₂. The adsorption mechanisms of FeO clusters on the CaO(100) [...] Read more.

The adsorption behaviors of CO and H₂ to FeO onto CaO surfaces have been studied using the density functional theory (DFT) to determine the reactions of FeO by CO and H₂. The adsorption mechanisms of FeO clusters on the CaO(100) and CaO(110) surfaces were calculated first. The structure of the Ca(110) surface renders it highly chemically reactive compared with the Ca(100) surface because of low coordination. After gas adsorption, CO bonds to the O atom of FeO, forming CO₂ compounds in both configurations through the C atom. H₂ favors the O atom of FeO, forming H₂O compounds and breaking the Fe-O bond. Comparing the adsorption behavior of two reducing gases to FeO on the Ca surface, the reaction of the CO molecule being adsorbed to generate CO₂ compounds is exothermic. The reaction of H₂ molecule adsorption to generate H₂O compounds is endothermic. This property is essential for the inertial-collision stage of the reduction. However, the dissociation of the CO₂ compound from the reaction interface will overcome a high energy barrier and slow down the reduction. The H₂O compound dissociates from the surface more easily, which can accelerate the reduction. Full article

(This article belongs to the Topic Computational Chemistry in Metallurgy, Materials and Energy)

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15 pages, 11518 KiB  

Open AccessArticle

The Adsorption Mechanism of Hydrogen on FeO Crystal Surfaces: A Density Functional Theory Study

by Shujie Zhang, Kejiang Li, Yan Ma, Yushan Bu, Zeng Liang, Zonghao Yang and Jianliang Zhang

Nanomaterials 2023, 13(14), 2051; https://doi.org/10.3390/nano13142051 - 11 Jul 2023

Cited by 5 | Viewed by 2525

Abstract

The hydrogen-based direct reduction of iron ores is a disruptive routine used to mitigate the large amount of CO₂ emissions produced by the steel industry. The reduction of iron oxides by H₂ involves a variety of physicochemical phenomena from macroscopic to [...] Read more.

The hydrogen-based direct reduction of iron ores is a disruptive routine used to mitigate the large amount of CO₂ emissions produced by the steel industry. The reduction of iron oxides by H₂ involves a variety of physicochemical phenomena from macroscopic to atomistic scales. Particularly at the atomistic scale, the underlying mechanisms of the interaction of hydrogen and iron oxides is not yet fully understood. In this study, density functional theory (DFT) was employed to investigate the adsorption behavior of hydrogen atoms and H₂ on different crystal FeO surfaces to gain a fundamental understanding of the associated interfacial adsorption mechanisms. It was found that H₂ molecules tend to be physically adsorbed on the top site of Fe atoms, while Fe atoms on the FeO surface act as active sites to catalyze H₂ dissociation. The dissociated H atoms were found to prefer to be chemically bonded with surface O atoms. These results provide a new insight into the catalytic effect of the studied FeO surfaces, by showing that both Fe (catalytic site) and O (binding site) atoms contribute to the interaction between H₂ and FeO surfaces. Full article

(This article belongs to the Topic Computational Chemistry in Metallurgy, Materials and Energy)

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