Topic Editors

School of Metallurgical and Ecological Engineering, University of Science and Technology Beijing, Beijing 100083, China
Prof. Dr. Guangyue Li
College of Chemical Engineering, North China University of Science and Technology, Tangshan 063210, China
Dr. Qifan Zhong
School of Metallurgy and Environment, Central South University, Changsha 410083, China

Computational Chemistry in Metallurgy, Materials and Energy

Abstract submission deadline
20 August 2024
Manuscript submission deadline
20 October 2024
Viewed by
4364

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
Dr. Qifan Zhong
Topic Editors

Participating Journals

Journal Name Impact Factor CiteScore Launched Year First Decision (median) APC
Energies
energies
3.2 5.5 2008 16.1 Days CHF 2600 Submit
Materials
materials
3.4 5.2 2008 13.9 Days CHF 2600 Submit
Molecules
molecules
4.6 6.7 1996 14.6 Days CHF 2700 Submit
Nanomaterials
nanomaterials
5.3 7.4 2011 13.6 Days CHF 2900 Submit
Solids
solids
- - 2020 17.5 Days CHF 1000 Submit

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Published Papers (4 papers)

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17 pages, 4437 KiB  
Article
Origin of Li+ Solvation Ability of Electrolyte Solvent: Ring Strain
Materials 2023, 16(21), 6995; https://doi.org/10.3390/ma16216995 - 31 Oct 2023
Viewed by 764
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
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21 pages, 11771 KiB  
Article
The Adsorption Mechanisms of SF6-Decomposed Species on Tc- and Ru-Embedded Phthalocyanine Surfaces: A Density Functional Theory Study
Molecules 2023, 28(20), 7137; https://doi.org/10.3390/molecules28207137 - 17 Oct 2023
Viewed by 499
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
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10 pages, 2961 KiB  
Article
The Adsorption Behaviors of CO and H2 to FeO onto CaO Surfaces: A Density Functional Theory Study
Molecules 2023, 28(16), 5971; https://doi.org/10.3390/molecules28165971 - 09 Aug 2023
Viewed by 631
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
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15 pages, 11518 KiB  
Article
The Adsorption Mechanism of Hydrogen on FeO Crystal Surfaces: A Density Functional Theory Study
Nanomaterials 2023, 13(14), 2051; https://doi.org/10.3390/nano13142051 - 11 Jul 2023
Viewed by 1412
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
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