Chlorine is a crucial radionuclide that must be removed in irradiated nuclear graphite. Understanding the interaction between chlorine and graphene-based materials is essential for studying the removal process of 36Cl from irradiated nuclear graphite. In this study, first-principle density functional theory (DFT) was utilized to investigate the adsorption characteristic of chlorine on the original and reconstructed edges of graphene-based materials. Based on the calculation of adsorption energy of the structures after each step of adsorption, the most energetically favorable adsorption routes at four types of edge were determined: Along the armchair edge and reconstructed zigzag edge, the following adatoms would be adsorbed to compensate the distortion induced by the previously adsorbed atom. Meanwhile at the original zigzag edge, chlorine atoms would be adsorbed alternatively along the edge to minimize the repulsion between two adjacent chlorine atoms. The chemical nature of the bonds formed as a result of adsorption was elucidated through an examination of the density of states (DOS) for the two adsorbed chlorine atoms and the carbon atoms attached. Furthermore, to assess the relative stability of the adsorption structures, formation energy of all energetically favorable structures following adsorption was computed. Consequently, the predominant adsorption structure was identified as the reconstructed armchair edge with two chlorine atoms adsorbed. The desorption process of 36Cl2 from the predominant structure following adsorption was simulated, revealing an energy barrier of 1.14 V for desorption. Comparison with experimental results suggests that the chlorine removed from reconstructed armchair edges significantly contributes to the low-temperature removal stage of 36Cl from irradiated nuclear graphite.

This study uses first-principles calculations to investigate the mechanical properties and effect of strain on the electronic properties of the 2D material 1H-PbX2 (X: S, Se). Firstly, the stability of the 1H Pb-dichalcogenide structures was evaluated using Born’s criteria. The obtained results show that the 1H-PbS2 material possesses the greatest ideal strength of 3.48 N/m, with 3.68 N/m for 1H-PbSe2 in biaxial strain. In addition, 1H-PbS2 and 1H-PbSe2 are direct semiconductors at equilibrium with band gaps of 2.30 eV and 1.90 eV, respectively. The band gap was investigated and remained almost unchanged under the strain εxx but altered significantly at strains εyy and εbia. At the fracture strain in the biaxial direction (19 %), the band gap of 1H-PbS2 decreases about 60 %, and that of 1H-PbSe2 decreases about 50 %. 1H-PbS2 and 1H-PbSe2 can convert from direct to indirect semiconductor under the strain εyy. Our findings reveal that the two structures have significant potential for application in nanoelectronic devices.

We assume that, even though Jeju Island ‘Peace’ Cherry Trees (1913), happened at different time and places, it connects each other as (1919) and Busan UN Forces Cemetery (1951) as an important connected diplomatic event of Provisional Government and Republic of Korea positively. Especially, it will bring a significant positive impact to Asia Community if we organize 2023 Korean Week Event: The First Korea Congress (1919) and Busan UN Forces Cemetery (1951) and suggest the invitation issues of UN Asia Headquarters to the Republic of Korea (2023) into Busan metropolitan city(Seoul, Kyunggi, Jeju Special Self-Governing Province) of Republic of Korea. We also assume Korean’s tolerance philosophy will Koreans to unite each other together if they will succeed to share spirit of tolerance from Busan UN Forces Cemetery. We have 2314 graves from 11 countries at the graveyard for UN Forces in Busan, which was built as the UN Headquarters Cemetery in January of 1951 and used as memorial space for participation in the Korean War, who had involved the War beyond their sacrifices. Recently we had 13 veterans, who got buried coming from 4 Americans, thre Hollanders, 2 Frenchmen, 2 Germans, 2 Englishmen, 1 Canadian and 1 headband after they died in their countries. (Joongang daily newspaper June 19, 2022). In the end they become Asian spirit of Toleran명 at the Busan UN Forces Cemetery beyond borders.

The success of machine learning approach to identify key correlation in large database is critically controlled by the reliability and accuracy of the data. Here, we demonstrate that rigorous material properties of radioactive nuclear fuels can be obtained by integrated approach of first principles calculations and the machine learning approach. The reliable database is established by density functional theory and molecular dynamics simulations, which is the input of the machine learning to analyze any correlation among the database. The outcomes are applied to evaluate thermodynamic, kinetic and electrochemical properties, which plays a key role for safe management of spent nuclear fuels.

This work using first-principles theory proposed PdN3- doped CNT ( PdN3-CNT) as a potential gas sensor for detection of NO, NO2 and O3 in the air insulated equipment, to evaluate its operation status. Results indicate that the PdN3- CNT behaves chemisorption upon three gas species, with adsorption energy (Ead) of − 2.15, − 1.91 and − 1.96 eV, and charge-transfer (QT) of − 0.141, − 0.325 and − 0.419 e, respectively. The band structure (BS) and density of state (DOS) analysis reveal that the gas adsorptions cause remarkable deformations in the electronic property of the PdN3- CNT, leading to the increase of the bandgap for the gas adsorbed systems and verifying the strong binding force of the bonded atoms from the orbital DOS. Combined with the results by frontier molecular orbital theory, we presume that PdN3- CNT is a promising sensing material to be explored as a resistance-type gas sensor for detection of NOx with higher electrical response upon NO. It is our hope that our theoretical assumption could be further studied and realized in the following experiential research, which would be meaningful to propose novel sensing candidate in the field of electrical engineering to guarantee the safe operation of the air insulation equipment.

The intrinsic negative Poisson’s ratio effect at the level of molecule in two-dimensional nanomaterials, especially in the perfect planar nanostructures with a single atom thickness, is really rare and has attracted a lot of research interests because of its unique mechanical properties in the nanoscale and extensive applications in mechanical nanodevices. In this work, a novel ideal planar carbon nanostructure (PCNS) framework with a single atom thickness composed by carbon and hydrogen atoms is proposed and studied by means of first-principles density functional calculation. The results showed that the PCNS is, simultaneously, of excellent thermodynamic, molecular dynamic and mechanical stabilities. In addition, the electronic structure, mechanical characters, and optical-electronic characteristics of PCNS are also explored. Excitedly, it is found that the PCNS has a significant negative Poisson’s ratio effect in plane, and the maximum value of Poisson’s ratio is as high as − 2.094. Meanwhile, the material has a wide range of elastic mechanics. Moreover, the PCNS presents an ideal UV absorption performance. It is hoped that this work could be a useful structural design strategy for the development of the ideal 2D carbon-based nanomechanical devices with the intrinsic negative Poisson’s ratio effect and other electronic functions.

NbC, HfC, TaC, and their solid solution ceramics have been identified as the best materials for ultrahigh-temperature ceramics. However, their structural stability and elastic properties are mostly unclear. Thus, we investigated structure and elastic properties of (Nb1-xTax)C and (Nb1-xHfx)C solid solutions via ab initio calculations. Our calculated results show that the stability of (Nb1-xTax)C and (Nb1-xHfx)C increases with the increase of Hf and Ta content, and (Nb1-xHfx)C is more stable than (Nb1-xTax)C at the same content of Hf and Ta. The lattice constants decrease with increasing of Hf and Ta content. (Nb1-xTax)C and (Nb1-xHfx)C carbides are mechanically stable and brittle. Bulk modulus of (Nb1-xTax)C increases with increasing Ta content. In contrast, bulk modulus of (Nb1-xHfx)C decreases with increasing Hf content. Hardness of solid solutions shows the highest values at the (Nb0.25Ta0.75)C and (Nb0.75Hf0.25)C. In particular, (Nb0.75Hf0.25)C shows the highest hardness for the current system. The results indicate that the overall mechanical properties of (Nb1-xHfx)C solid solutions are superior to those of (Nb1-xTax)C solid solutions. Therefore, controlling the Hf and Ta element and content of the (Nb1-xTax)C and (Nb1-xHfx)C Solid solution is crucial for optimizing the material properties.

Sensing of volatile organic compounds (VOCs) is a growing research topic because of the concern about their hazard for the environment and health. Furan is a VOC produced during food processing, and it has been classified as a risk molecule for human health and a possible biomarker of prostate cancer. The use of carbon nanotubes for VOCs sensing systems design could be a good alternative. In this work, a theoretical evaluation of the interactions between furan and zigzag single-wall carbon nanotubes takes into account different positions and orientations of the furan molecule, within a density-functional theory first-principles approach. The van der Waals interactions are considered using different exchange-correlation functionals (BH,C09, DRSLL and KBM). The results indicate that vdW-functionals do not significantly affect geometry; however, the binding energy and the distance between furan and nanotube are strongly dependent on the selected exchange-correlation functional. On the other hand, the effects of single and double vacancies on carbon nanotube are considered. It was found that the redistribution of charge around the single-vacancy affects the bandgap, magnetic moment, and binding energy of the complex, while furan interaction with a double-vacancy does not considerably change the electronic structure of the system. Our results suggest that to induce changes in the electronic properties of carbon nanotubes by furan, it is necessary to change the nanotube surface, for example, by means of structural defects.

Using first-principles theory, this work investigated the Cu-doping behavior on the N-vacancy of the C3N monolayer and simulated the adsorption performance of Cu-doped C3N (Cu–C3N) monolayer upon two dissolved gases ( H2 and C2H2). The calculations meant to explore novel candidate for sensing application in the field of electrical engineering evaluating the operation status of the transformers. Our results indicated that the Cu dopant could be stably anchored on the N- vacancy with the Eb of − 3.65 eV and caused a magnetic moment of 1 μB. The Cu–C3N monolayer has stronger performance upon C2H2 adsorption than H2 give the larger Ead, QT and change in electronic behavior. The frontier molecular orbital (FMO) theory indicates that Cu–C3N monolayer has the potential to be applied as a resistance-type sensor for detection of such two gases, while the work function analysis evidences its potential as a field-effect transistor sensor as well. Our work can bring beneficial information for exploration of novel sensing material to be applied in the field of electrical engineering, and provide guidance to explore novel nano-sensors in many fields.

Using first-principles theory, we investigated the adsorption performance of CoN4- CNT towards six small gases including NO, O2, H2, H2S, NH3, and CH4, for exploiting its potential application for chemical gas sensors. The frontier molecular orbital theory was conducted to help understand the conductivity change of the proposed material at the presence of gas molecules. The desorption behavior of gas molecules from CoN4- CNT surface at ambient temperature was analyzed as well to determine its suitability for sensing application. Results show that CoN4- CNT is a promising material for O2 and NH3 sensing due to their desirable adsorption and desorption behaviors while not appropriate for sensing NO due to the poor desorption ability and for sensing CH4 and H2 given the poor adsorption behavior. Our calculation would provide a first insight into the CoN4- embedded effect on the structural and electronic properties of single-walled CNT, and shed light on the application of CoN4- CNT towards sensing of small gases.

The properties of zinc oxynitride semiconductors and their associated thin film transistors are studied. Reactively sputtered zinc oxynitride films exhibit n-type conduction, and nitrogen-rich compositions result in relatively high electron mobility. Nitrogen vacancies are anticipated to act as shallow electron donors, as their calculated formation energy is lowest among the possible types of point defects. The carrier density can be reduced by substituting zinc with metals such as gallium or aluminum, which form stronger bonds with nitrogen than zinc does. The electrical properties of gallium-doped zinc oxynitride thin films and their respective devices demonstrate the carrier suppression effect accordingly.

Carbon-supported Pt catalyst systems containing defect adsorption sites on the anode of direct methanol fuel cells were investigated, to elucidate the mechanisms of H2 dissociation and carbon monoxide (CO) poisoning. Density functional theory calculations were carried out to determine the effect of defect sites located neighboring to or distant from the Pt catalyst on H2 and CO adsorption properties, based on electronic properties such as adsorption energy and electronic band gap. Interestingly, the presence of neighboring defect sites led to a reduction of H2 dissociation and CO poisoning due to atomic Pt filling the defect sites. At distant sites, H2 dissociation was active on Pt, but CO filled the defect sites to form carbon π-π bonds, thus enhancing the oxidation of the carbon surface. It should be noted that defect sites can cause CO poisoning, thereby deactivating the anode gradually.

Na+ ion conductivity can be improved by the substitution of an Mg atom for an Al atom to form a nonstoichiometric Na+ β-alumina. We performed a first principles study to investigate the most stable substitution site of an Mg atom and the resulting structural change of the nonstoichiometric Na+ β-alumina. Al atoms were classified as four different layers in the spinel block that are separated by conduction planes in the nonstoichiometric Na+ β-alumina. The substitution of an Mg atom for an Al atom at a tetragonal site was more favorable than that at an octahedral site. The substitution in the spinel block was more favorable than that close to the conduction plane. This result was well explained by the volume changes of the polyhedrons, by the standard deviation of the Mg-O distance, and by the comparison with bulk MgO structure. Our result indicates that the most preferable site for the Mg atom was the tetrahedral site at the spinel block in the nonstoichiometric Na+ β-alumina.