Article
Chemistry, Multidisciplinary
Min Zhang, Wei Liu, Cheng Zhang, Sen Xie, Zhi Li, Fuqiang Hua, Jiangfan Luo, Zhaohui Wang, Wei Wang, Fan Yan, Yu Cao, Yong Liu, Ziyu Wang, Ctirad Uher, Xinfeng Tang
Summary: This study achieved independent manipulation of Te vacancies and antisite defects in n-Bi2Te3 films, leading to the discovery of the crucial role of TeBi antisites in enhancing the thermoelectric power factor. Angle-resolved photoemission spectroscopy and transport studies revealed previously unknown detrimental effects of BiTe antisites and VTe to BiTe transformations on electronic transport properties.
Article
Chemistry, Physical
Zhenzhou Li, Pengzhan Ding, Rongyang Wang, Chengduo Wang, Qingkui Li, Benshuang Sun, Yan Zhang
Summary: The influence of some alloying elements on the adhesion work and electron structure of the Cu/Mo interface was investigated. The introduction of elements such as W, Cr, and Nb was found to improve the interface adhesion work, while Y and Ni had an unfavorable effect. The overlap states between W-d and Cu-d were larger and stronger compared to those between Mo-d and Cu-d, whereas the reverse was true for the overlap states between Y-d and Cu-d.
CHEMICAL PHYSICS LETTERS
(2023)
Article
Physics, Multidisciplinary
R. Garreis, A. Knothe, C. Tong, M. Eich, C. Gold, K. Watanabe, T. Taniguchi, V Fal'ko, T. Ihn, K. Ensslin, A. Kurzmann
Summary: Transport measurements through a few-electron circular quantum dot in bilayer graphene show bunching of conductance resonances in groups of four, eight, and twelve, which are related to the spin and valley degeneracies. As the electron numbers increase, the single-particle ground state evolves into a threefold degenerate minivalley ground state, confirmed by measurements in a magnetic field. The importance of Hund's second rule for spin filling of quantum dot levels is emphasized, highlighting the effects of exchange interactions.
PHYSICAL REVIEW LETTERS
(2021)
Article
Chemistry, Multidisciplinary
Jingyan Zhang, Junfu Li, Chenglin Zhong, Pinxian Xi, Dongliang Chao, Daqiang Gao
Summary: In this study, a double-cation gradient etching technique was introduced to manipulate the electronic structure of perovskite LaCoO3, resulting in the reconstruction of the surface and the realization of V-LCO/Co3O4. The directional reconstruction of surface electronic structure enhanced the electrocatalytic activity of V-LCO/Co3O4 for the oxygen evolution reaction by adjusting the d-band center to a moderate position with perfect adsorption strength for oxo groups.
Article
Chemistry, Physical
Jan Hagenlocher, Niels Scheffczyk, Katharina Broch, Giuliano Duva, Nadine Russegger, Lisa Egenberger, Rupak Banerjee, Satoshi Kera, Frank Schreiber, Alexander Hinderhofer
Summary: This study investigates the impact of electronic states within the HOMO-LUMO gap of organic semiconductors on energy level alignment, finding a direct link between structural defects and interface dipoles. It is shown that controlling the density of these electronic states can be achieved by varying defect density, providing insights into how to modulate device functionality and efficiency.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Chemistry, Physical
I. S. Fathima, Raihan Ahammed, Pradip Nandi, Ashima Rawat, Abir De Sarkar
Summary: Berry curvature, the effective magnetic field in k space, can be controlled through mechanical strain to achieve better control over valley polarization. SnS monolayer shows interesting electronic properties and enhanced Berry curvature under achievable compressive strain, which may extend the lifetime of valley polarized excitons.
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Multidisciplinary
Abishek K. Iyer, Jeong Bin Cho, Hye Ryung Byun, Michael J. Waters, Shiqiang Hao, Benjamin M. Oxley, Venkat Gopalan, Christopher Wolverton, James M. Rondinelli, Joon Jang, Mercouri G. Kanatzidis
Summary: The study investigated the crystal structures and optical properties of mixed cation compounds Na1-xKxAsSe2 (x = 0.8, 0.65, 0.5) and Na0.1K0.9AsS2, revealing that the interaction between different ratios of K atoms can affect the properties and band gap of the compounds.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2021)
Article
Chemistry, Physical
Yu Hizhnyi, V Borysyuk, V Chornii, S. Nedilko, P. O. Tesel'ko, O. Dubovik, P. Maksymchuk, I Tupitsyna, A. Yakubovskaya, M. Androulidaki, N. Klyui
Summary: Li2MoO4 crystals are considered as promising cryogenic scintillation materials for use in elementary particle physics experiments. This study presents experimental and computational investigations into the electronic structure and optical properties of the crystals, analyzing the spectral characteristics and the impact of defects on their scintillation properties.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Chemistry, Physical
T. D. Atmani, M. Gaceb, H. Aknouche, C. Nouveau, M. S. Bouamrene
Summary: The study focused on improving the performance of steel mechanical parts subject to aggressive friction solicitations by depositing TiN and CrN layers. It was found that multi-layer coatings with a certain thickness and a higher number of interfaces showed excellent hardness and Young's modulus, as well as good cohesive/adhesive strength and improved structural and mechanical properties.
SURFACES AND INTERFACES
(2021)
Article
Multidisciplinary Sciences
Fengmiao Li, Yuting Zou, Myung-Geun Han, Kateryna Foyevtsova, Hyungki Shin, Sangjae Lee, Chong Liu, Kidae Shin, Stephen D. Albright, Ronny Sutarto, Feizhou He, Bruce A. Davidson, Frederick J. Walker, Charles H. Ahn, Yimei Zhu, Zhi Gang Cheng, Ilya Elfimov, George A. Sawatzky, Ke Zou
Summary: This study reports the successful growth of single-crystalline TiO(001) film using molecular beam epitaxy, enabling a first-time study of stoichiometric TiO thin films. The research shows that TiO is metal but in proximity to Mott insulating state, with a transition to the superconducting phase observed below 0.5 K close to that of Ti metal.
Article
Materials Science, Multidisciplinary
Anna Galler, Semih Ener, Fernando Maccari, Imants Dirba, Konstantin P. Skokov, Oliver Gutfleisch, Silke Biermann, Leonid Pourovskii
Summary: In this study, it was found that the Ce-4f shell in Ce-Fe intermetallics is partially Kondo screened, with nitrogen interstitials dramatically enhancing the Kondo scale and suppressing the Ce-4f contribution to magnetic anisotropy. Unscreened Ce-4f moments were shown to contribute little to the room-temperature intrinsic magnetic hardness.
NPJ QUANTUM MATERIALS
(2021)
Article
Materials Science, Multidisciplinary
Peter A. Schultz, Renee M. Van Ginhoven, Arthur H. Edwards
Summary: By employing the LMCC method, this study provides a comprehensive analysis of the atomic structure and energy levels of point defects in cubic silicon carbide. The modified Jost screening model is validated for evaluating polarization energy induced by charged defects. The LMCC-PBE approach successfully eliminates the band gap problem and is consistent with hybrid-exchange functional results.
Review
Physics, Condensed Matter
Derek Dardzinski, Maituo Yu, Saeed Moayedpour, Noa Marom
Summary: Interfaces between materials can achieve properties and functionalities that are not present in either material alone. First principles simulations based on density functional theory (DFT) can elucidate the electronic and magnetic properties of interfaces and predict the structure and properties of candidate interfaces. However, simulations of interfaces can be complex and computationally expensive.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2022)
Article
Multidisciplinary Sciences
Mingzi Sun, Qiuyang Lu, Zhong Lin Wang, Bolong Huang
Summary: Through analysis of electronic structures, this study investigated the contact charge transfer mechanism at the liquid-solid interface, confirming that the surface electrostatic charge perturbation-induced outer shell charge transfer is more significant than inter-bonding-orbital charge transfer, revealing multiple factors involved in charge transfer. The pinning factor provides a more direct visualization of charge transfer, offering critical guidance for future exploration of contact electrification induced charge transfer systems.
NATURE COMMUNICATIONS
(2021)
Article
Chemistry, Physical
Huan Wang, Qiaoyan Zhang, Fengmin Sun, Jian Qi, Di Zhang, Huilan Sun, Zhaojin Li, Qiujun Wang, Bo Wang
Summary: The bottom-up design strategy and heterostructures can optimize the materials properties for better oxygen evolution reaction (OER) performance. The creation of abundant phase interfaces and the assembly of nanograins into a three-dimensional hierarchical pore structure can increase the number of active sites, enhance the electronic conductivity, and provide effective sites and channels for mass transport. The construction of Co3O4/CeO2 heterostructure nanoflowers contributes to the excellent OER performance of the catalyst.
JOURNAL OF ALLOYS AND COMPOUNDS
(2023)
Article
Chemistry, Physical
A. N. Mihalyuk, T. Utas, S. Eremeev, C. R. Hsing, C. M. Wei, A. Zotov, A. A. Saranin
Summary: The study found that the C-60/Tl/Si(111) system exhibits semi-metallic character, while the C-60/Tl/Ge(111) system demonstrates pronounced metallic character due to the presence of flat bands near the Fermi level. The latter system shows strong correlation effects and potential for studying electrical transport phenomena and application in molecular-based electronic devices.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
S. Eremeev, I. P. Rusinov, Yu M. Koroteev, A. Yu Vyazovskaya, M. Hoffmann, P. M. Echenique, A. Ernst, M. M. Otrokov, E. Chulkov
Summary: By using density functional theory, we proposed a series of van der Waals compounds with multiple topologically nontrivial magnetic phases, including antiferromagnetic topological insulators, ferromagnetic systems, and axion insulator states. These materials can exhibit different magnetic and topological electronic states under external magnetic field manipulation.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Chemistry, Physical
A. Fedorov, G. Poelchen, S. Eremeev, S. Schulz, A. Generalov, C. Polley, C. Laubschat, K. Kliemt, N. Kaya, C. Krellner, E. Chulkov, K. Kummer, D. Yu Usachov, A. Ernst, D. V. Vyalikh
Summary: This study fills the knowledge gap on the electronic structure evolution of the divalent ferromagnetic semiconductor EuS, demonstrating its characteristics across the paramagnetic-ferromagnetic transition through experiments and first-principles calculations, highlighting the importance of Eu 4f-S 3p mixing for exchange-magnetic splittings and T-C value.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Chemistry, Physical
S. D. Borisova, S. Eremeev, G. G. Rusina, E. Chulkov
Summary: The interplay between the atomic structure and phonon spectra in two-dimensional phases formed during submonolayer Pb adsorption on a Cu(001) surface has been investigated. The study shows that the dynamic stability of Pb/Cu(001) structures increases with increasing coverage, resulting in the appearance of new vibration modes.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Materials Science, Multidisciplinary
A. N. Mihalyuk, Y. E. Vekovshinin, L. V. Bondarenko, A. Y. Tupchaya, T. V. Utas, D. V. Gruznev, S. V. Eremeev, A. V. Zotov, A. A. Saranin
Summary: Co-adsorption of Pb and Bi onto Si(111) and Ge(111) surfaces leads to the formation of atomic-layer PbBi compounds with similar structures. These compounds exhibit different electronic properties, with the PbBi compound on Ge(111) showing a distinct behavior compared to that on Si(111). These findings are expected to be significant for the development of new electronic devices in the ultimate two-dimensional limit.
FRONTIERS IN MATERIALS
(2022)
Article
Physics, Multidisciplinary
V. S. Rusetsky, V. A. Golyashov, S. V. Eremeev, D. A. Kustov, I. P. Rusinov, T. S. Shamirzaev, A. V. Mironov, A. Yu. Demin, O. E. Tereshchenko
Summary: New spin-dependent photoemission properties of alkali antimonide semiconductor cathodes are predicted based on optical spin orientation effect and DFT band structure calculations. A Na2KSb/Cs3Sb heterostructure is designed as a spin-polarized electron source, combined with an Al0.11Ga0.89As target as a spin detector with spatial resolution. The photoluminescence polarization and high polarization of the photoemitted electrons confirm the spin-dependent photoemission properties of the Na2KSb/Cs3Sb photocathode. It is found that the multi-alkali photocathode can provide highly collimated electron beams close to the electron thermal energy limit. Vacuum tablet-type sources of spin-polarized electrons are proposed for accelerators, eliminating the need for photocathode growth chambers in photoinjectors.
PHYSICAL REVIEW LETTERS
(2022)
Article
Materials Science, Multidisciplinary
S. Eremeev, O. De Luca, P. M. Sheverdyaeva, L. Ferrari, A. Matetskiy, G. Di Santo, L. Petaccia, C. Crovara, T. Caruso, M. Papagno, R. G. Agostino, Z. S. Aliev, P. Moras, C. Carbone, E. Chulkov, D. Pacile
Summary: Topological insulators with the Fermi level on the Dirac surface state are actively studied. In this study, we investigate the electronic structure of SnBi2Te4 crystal using angle-resolved photoemission spectroscopy and first-principles calculations. Our results show that away from the Brillouin zone center, bulk bands energetically overlap with the Dirac cone at the Fermi level, leading to unwanted contributions to the material's transport properties. Comparisons between experimental and simulated band structures considering defects provide insights on the limitations in the description of the material.
PHYSICAL REVIEW MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Vyacheslav M. M. Silkin, Sergey V. V. Eremeev, Vitalii I. I. Ushanov, Vladimir V. V. Chaldyshev
Summary: We analyze the possibility of achieving localized surface plasmon resonance in metamaterials composed of As1-zSbz nanoparticles embedded in an AlxGa1-xAs1-ySby semiconductor matrix. Through ab initio calculations, we investigate the evolution of the band structure, dielectric function, and loss function by varying the chemical composition. Using the Mie theory, we calculate the polarizability and optical extinction of As1-zSbz nanoparticles in an AlxGa1-xAs1-ySby environment and demonstrate the possibility of localized surface plasmon resonance near the band gap of the semiconductor matrix by utilizing heavily Sb-enriched As1-zSbz nanoparticles. The results are supported by experimental data.
Article
Materials Science, Multidisciplinary
Leonid V. Bondarenko, Alexandra Y. Tupchaya, Tatiana V. Utas, Yurii E. Vekovshinin, Dimitry V. Gruznev, Alexey N. Mihalyuk, Sergey V. Eremeev, Andrey V. Zotov, Alexander A. Saranin
Summary: Investigating the effect of dimensionality on the properties of matter is a key challenge in nanoscience. Recent research has shown that 2D liquids have fundamentally different dynamics compared to 3D liquids. This study focuses on the physical limit of a liquid confined to a single-atom layer, using a Tl-Pb alloy layer grown on a single-layer NiSi2 substrate. Scanning tunneling microscopy observations reveal different contrasts between Tl and Pb arrays, allowing for direct visualization of the evolution of structures within the atomic layer over time. The obtained experimental dataset, particularly the recorded STM videos, provide insights for the theoretical understanding of dynamics in single-atom-thick liquids.
PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS
(2023)
Article
Chemistry, Multidisciplinary
S. V. Eremeev, D. Glazkova, G. Poelchen, A. Kraiker, K. Ali, A. V. Tarasov, S. Schulz, K. Kliemt, E. V. Chulkov, V. S. Stolyarov, A. Ernst, C. Krellner, D. Yu. Usachov, D. V. Vyalikh
Summary: In this study, the surface and bulk electronic structures of GdRu2Si2 were investigated using momentum-resolved photoemission measurements and first-principles calculations. A new square magnetic-skyrmion lattice was discovered, and the evolution of the electronic structure during the antiferromagnetic transition was explained. The results provide a deeper understanding of the magnetic and electronic properties of GdRu2Si2.
NANOSCALE ADVANCES
(2023)
Article
Materials Science, Multidisciplinary
A. V. Matetskiy, V. V. Mararov, A. N. Mihalyuk, N. V. Denisov, S. V. Eremeev, A. V. Zotov, A. A. Saranin
Summary: Films of hexagonal InTe with thicknesses from one to three tetralayers were successfully synthesized on bilayer graphene/SiC by molecular beam epitaxy. The band gap of InTe was found to decrease with thickness, and the valence bands of one and two tetralayer thick films were flat-like.
Article
Chemistry, Multidisciplinary
Alexey N. Mihalyuk, Dimitry Gruznev, Leonid Bondarenko, Alexandra Y. Tupchaya, Yuriy E. Vekovshinin, Sergey Eremeev, Andrey Zotov, Alexander A. Saranin
Summary: We report the successful synthesis of a 2D atomically thin heavy-fermion CePb3 kagome compound on a Si(111) surface. The growth and morphology of the sample were controlled and characterized through scanning tunneling microscopy observations. The study found that the CePb3/Si(111) system exhibits unique electronic structure and can enable tunable spin current in the hole-doped state, making it a prospective material for spintronic applications.
Article
Materials Science, Multidisciplinary
S. Eremeev, M. M. Otrokov, A. Ernst, E. Chulkov
Summary: Using density functional theory calculations, the atomic, electronic, and magnetic structures of Mn2Bi2Te5 and Mn2Sb2Te5 van der Waals compounds are studied, and their influence on the topological phase is investigated. The results show that the topological insulator phase in Mn2Bi2Te5 is robust, while in Mn2Sb2Te5 it is dependent on the structure. Applying an external magnetic field can lead to different topologically nontrivial phases in Mn2Bi(Sb)2Te5 compounds.
Article
Materials Science, Multidisciplinary
A. N. Mihalyuk, L. Bondarenko, A. Y. Tupchaya, T. Utas, Y. E. Vekovshinin, D. Gruznev, S. Eremeev, A. Zotov, A. A. Saranin
Summary: In this study, we investigated the atomic, electronic, and spin structures of single-atomic-layer PbBi compounds grown on a silicon surface, revealing different structural arrangements in different phases and discussing their influence on electronic states.
Article
Chemistry, Physical
S. D. Borisova, S. Eremeev, G. G. Rusina, E. Chulkov
Summary: The structure and magnetic properties of small Cr clusters, Cr-3 and Cr-4, adsorbed on the Cu(111) surface have been investigated using DFT calculations, while their vibrational properties have been studied within calculations based on TBSMA. The magnetic ordering in the Cr clusters significantly affects their crystal structure and symmetry, influencing the vibrational modes of the clusters and nearest neighbor copper atoms. The vibrational modes select potentially possible structures of Cr-3 and Cr-4, prohibiting the lowest total energy cluster structure as dynamically unstable.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Erhao Gao, Wenjing Feng, Qi Jin, Li Han, Yi He
Summary: The influence of K-doping on the reactive oxygen species and elementary reactions of HCHO catalytic oxidation was investigated using density functional theory (DFT). The introduction of K-doping changed the electronic structures of Ce and O, facilitating the adsorption and activation of HCHO and O2 molecules, enhancing lattice oxygen mobility, and reducing the energy barrier for HCHO oxidation. K-doping also promoted the formation of hydroxyl groups, facilitating HCHO adsorption and oxidation.
Article
Chemistry, Physical
Hao Fu, Zhangliang Xu
Summary: In this study, the adsorption mechanisms and detection performance of formaldehyde, ammonia, and sulfur dioxide on undoped and metal-doped ZnO surfaces were investigated using density functional theory. The results showed that formaldehyde and ammonia were physically adsorbed on the undoped ZnO surface, while sulfur dioxide was weakly chemisorbed. The adsorption energy was enhanced when ZnO was doped with metals. These findings provide theoretical guidance for the application of ZnO substrate materials in gas sensitivity research.
Article
Chemistry, Physical
Atsushi Nomura, Tohru Kurosawa, Migaku Oda, Satoshi Demura, Shogo Kuwahara, Sora Kobayashi, Hideaki Sakata
Summary: The study investigates the tunneling spectra of 1T-TiSe2 in the CDW state and the dip structure below the Fermi level, aiming to determine whether this dip is a CDW gap. The answer to this question is crucial for understanding the driving mechanism of CDW.
Article
Chemistry, Physical
A. S. Petrov, D. I. Rogilo, A. I. Vergules, V. G. Mansurov, D. V. Sheglov, A. V. Latyshev
Summary: This study investigates Si mass transport and morphological transformations on the Si(111) surface during (root 3 x root 3)-Sn reconstruction formation and Si homoepitaxy. The research shows that the formation of different Sn phases at different temperatures affects the Si island nucleation and monatomic step shift, which in turn impact the morphology of the Sn/Si(111) interface. Electromigration-induced drift of disordered Sn domains leads to enhanced noncompensated Si mass transport and surface roughening.
Article
Chemistry, Physical
D. V. Gruznev, L. V. Bondarenko, A. Y. Tupchaya, A. A. Yakovlev, A. N. Mihalyuk, A. V. Zotov, A. A. Saranin
Summary: Deposition of thallium (Tl) onto the Au/Si(111)5 x 2 reconstruction followed by annealing results in the formation of a surface structure with 4 x 2 periodicity. The immiscibility of Au and Tl leads to the migration of Tl atoms over the Si chains. Thallium donates electrons to the surface, converting the metallic surface into an insulating state and altering the inter-chain distance within the array of Au atomic wires.
Article
Chemistry, Physical
Simone Giusepponi, Francesco Buonocore, Barbara Ferrucci, Massimo Celino
Summary: Using ab-initio calculations, the interaction between lead adatom and both clean and doped iron (100) surfaces was investigated. It was found that the lead adatom prefers to adsorb in the hollow site, which is more stable compared to the top and bridge sites, and in this position, it is energetically favorable over the iron adatom. Moreover, lead adsorbed in the hollow site of the iron (100) surface doped with chromium was found to create a more stable system compared to nickel-doped surfaces with an iron adatom in the same position. The study also explored inter-layer distances, bonding mechanisms, magnetic behaviors, and charge density differences. The results provide insights into the role of doping in the interaction between lead adatom and iron surface, and have implications for the analysis of corrosion processes caused by liquid lead.
Article
Chemistry, Physical
Shuo Zhang, Jin-Ho Choi
Summary: The recent synthesis of two-dimensional layered WSi2N4 has attracted attention due to its potential applications. This study investigates the catalytic performance of WSi2N4 monolayers with nitrogen vacancies in the hydrogen evolution reaction using first-principles calculations. The results show that the defective WSi2N4 monolayers exhibit remarkably high catalytic activity comparable to platinum catalysts. Electronic structure calculations also reveal the emergence of spin-polarized states due to the introduction of nitrogen vacancies.
Article
Chemistry, Physical
Xiaoyan Yu, Xin Cao, Wei Kang, Shanhua Chen, Ao Jiang, Yuhao Luo, Wenwei Deng
Summary: First-principles calculations were used to investigate the electronic properties of a TiO2 heterostructure modified with Bi2Te3 co-catalyst. The study revealed that the Bi2Te3/TiO2 interface introduced optimal band offsets, effectively suppressing electron-hole recombination and enhancing the utilization efficiency of photo-generated carriers. Additionally, the Bi2Te3 co-catalyst introduced extra catalytic active sites, further boosting the photo-catalytic hydrogen evolution efficiency.
Article
Chemistry, Physical
Filippo Longo, Emanuel Billeter, Selim Kazaz, Alessia Cesarini, Marin Nikolic, Aarati Chacko, Patrik Schmutz, Zbynek Novotny, Andreas Borgschulte
Summary: Alkaline water electrolysis is a simple and efficient method for renewable hydrogen production, utilizing cheap and abundant transition metals. The catalytic properties of Ni materials are enhanced by the formation of oxidized compounds on the surface. The high electrocatalytic activity of Ni (oxy)-hydroxides is directly related to water intercalation in the passivation layer, supporting the hypothesis of a water mediated OH- diffusion mechanism. The self-organization of the surface structure during passivation layer formation enables high electrode performance.
Article
Chemistry, Physical
Mohan Kumar Kuntumalla, Miriam Fischer, Alon Hoffman
Summary: By investigating the bonding, retention, and thermal stability of nitrogen in H-Diamond (100), it was found that nitrogen can partially recover its bonding with carbon atoms after high-temperature annealing, indicating a high thermal stability of nitrogen in diamond.
Article
Chemistry, Physical
Dong Yue, Liangying Wen, Rong Chen, Jianxin Wang, Zhongqing Yang
Summary: The adsorption behavior of Cl2 molecules on the TiC surface and the formation and transfer of reaction products were studied using first-principles ab initio calculations. The results show that the Cl atoms bonded to the surface Ti atoms are more stable, and the TiCl3 intermediate is easier to form than the TiCl2 intermediate.
Article
Chemistry, Physical
Yatao Wang, Peng Zhang, Hongjuan Li, Qiuju Xu, Shujun Liu, Xiaopeng Liu, Xuehua Guo, Yitao Li, Jinzhang Liu, Sen Dong, Zhi Wei Seh, Qianfan Zhang
Summary: In this study, the adsorption performance of two types of metal-organic frameworks (MOFs) for thiophene and benzene was experimentally investigated. The results showed that IZE-1 exhibited high selectivity and superior adsorption capacity for thiophene, especially at low concentrations. First-principles calculations and molecular dynamics simulations provided insights into the mechanism of thiophene adsorption and the high selectivity observed. This research demonstrates the potential of MOFs for thiophene adsorption, particularly at high concentrations.
