Article
Chemistry, Multidisciplinary
Aneeshma Peter, Benedicte Rety, Cyril Vaulot, Wajdi Heni, Thierry Steinbauer, Camelia Matei Ghimbeu
Summary: The physicochemical properties of activated carbon were investigated to evaluate its potential for adsorbing cyanuric acid. It was found that acidic pH conditions favor the adsorption process. A UV-vis spectroscopy-based method was developed to accurately measure traces of cyanuric acid in water, which can be helpful for research and development purposes. Batch adsorption experiments confirmed that the adsorption mechanism is chemisorption, and it depends on the surface chemistry of activated carbon and the reaction pH.
Article
Chemistry, Physical
Hiroki Nakayama, Makoto Nagata, Toshihisa Tomie, Tomoaki Ishitsuka, Nobuyuki Matsubayashi, Yukihiro Shimizu
Summary: In this study, the valence band spectra of Rh catalysts on various supports were measured and correlated with the catalytic activities in the CO-NO reaction. The effects of SMSI on the activities of Rh catalysts were analyzed using density functional theory calculations. The study reveals the critical mechanisms whereby SMSIs contribute to oxygen-mediated reactions on catalyst surfaces.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Physical
Qianqian Lu, Jun Gu, Fang Liu, Chunsen Li
Summary: In this study, density functional theory calculations were used to investigate the influence of tethered unsaturated carbon-carbon bond on the cycloisomerization mechanisms in rhodium(I)-catalyzed reactions of 1,6-allenynes. The results showed that distinct regioselectivity between alkene and alkyne insertions and the contrasting reactivity of rhodium-alkyl and rhodium-alkenyl intermediates contribute to the divergent cycloisomerization mechanisms. Further analysis revealed the effects of alkyne substituent and carbon chain length of the reactant on product selectivity.
Article
Chemistry, Physical
Shuangshuang Lv, Xiaojing Liu, Xiangjian Shen
Summary: In this study, the desorption process of H2 molecules on different metal nanoparticles was simulated using density functional theory calculations. The simulated-TPD curves of H2 desorption on different surfaces of Ni, Pd, Pt, and Cu were consistent with experimental measurements. These simulated results contribute to a comprehensive understanding of the interactions between surface hydrogen species and metal catalysts in heterogeneous catalysis.
Article
Physics, Applied
Huseyin Yildirim
Summary: Gupta and Density Functional Theory (DFT) calculations were conducted to investigate the structural and magnetic behaviors of FenRh19-n (n=0-19) nanoalloys composed of 19 atoms. It was found that the addition of Fe atoms had significant effects on the chemical ordering, stability, and total magnetic moments of the nanoalloys. Fe atoms were observed to be located in the center and equatorial region of the double icosahedron structure. The most stable compositions were determined to be Fe12Rh7 and Fe4Rh15 nanoalloys according to the Gupta and DFT calculations, respectively. The results also indicated that the FenRh19-n (n=0-19) nanoalloys were energetically suitable for mixing at both Gupta and DFT levels. Furthermore, the increase in total magnetic moments of the nanoalloys correlated with the addition of Fe atoms, which exhibit ferromagnetic properties.
INTERNATIONAL JOURNAL OF MODERN PHYSICS B
(2022)
Article
Chemistry, Physical
Marina A. Tokareva, Indrek Pernik, William Lewis, Barbara A. Messerle, Tatiana Glukhareva, Sinead T. Keaveney
Summary: In this study, ligand-controlled rhodium(I)-catalyzed denitrogenative transformations of different types of 4-vinyl-1,2,3-thiadiazoles were demonstrated. With [Rh(COD)(2)]BF4, vinylic 1,2,3-thiadiazoles undergo intramolecular transannulation reaction to afford substituted furans. However, with [Rh(COD)DPPF]BF4, intermolecular transannulation reaction occurs, providing access to highly functionalized thiophenes.
Article
Chemistry, Applied
Raquel P. Rocha, Manuel Fernando R. Pereira, Jose L. Figueiredo
Summary: The use of carbon materials in technology relies heavily on a thorough understanding of carbon surface chemistry, which can be achieved through reliable analysis methods. X-ray photoelectron spectroscopy (XPS) and temperature-programmed desorption (TPD) techniques provide qualitative and quantitative information about functional groups on carbon surfaces. TPD, in particular, is a suitable alternative method for characterizing oxygen functional groups on carbon materials with extended porosity, surpassing the limitations of the Boehm titration methodology or XPS. This review discusses the fundamentals and methodology of TPD-MS analysis for accurately assessing oxygenated functional groups, as well as the applicability of TPD data in correlating carbon material properties with practical performance.
Article
Thermodynamics
C. Laurin, A. Quaini, E. Regnier, A. Laplace, T. Croze, S. Gossé
Summary: This paper assesses the thermodynamic equilibria of the Pd-Rh-O system using the Calphad method. The assessment provides numerical relationships for the Gibbs free energy, heat of formation, and equilibrium pressures of PdO, as well as the heat of formation and Gibbs energy of Rh2O3 and RhO2.
JOURNAL OF CHEMICAL THERMODYNAMICS
(2022)
Article
Materials Science, Multidisciplinary
Liping Lan, Jiajun Ye, Wenxin Ji, Xiong Gao, Lijuan Liu, Yonggang Sun, Yuanyuan Li, Yulong Ma
Summary: In this study, a theoretical investigation was conducted to design an electron-donating ligand, H2bpdc, which was then used to synthesize Rh(I)-H2bpdc catalyst for methanol carbonylation. The catalyst exhibited an asymmetric double-serrate seven-membered ring coordination structure, which resulted in improved catalytic activity by reducing the energy barrier of the rate-determining step. The catalyst performed exceptionally well in terms of yield, selectivity, and stability, making it a promising candidate for industrial applications.
MATERIALS TODAY COMMUNICATIONS
(2022)
Article
Chemistry, Physical
Alexander J. Hoffman, Chithra Asokan, Nicholas Gadinas, Pavlo Kravchenko, Andrew Bean Getsoian, Phillip Christopher, David Hibbitts
Summary: Rh active sites are crucial for NOx reduction in automotive three-way catalysts, but the curvature of Rh nanoparticles affects the structure and spectral characteristics of CO and NO. DFT modeling of CO and NO binding behavior on Rh nanoparticle surfaces shows that the curvature plays a significant role in influencing adsorption layers and reducing internal strain.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Chemistry, Physical
Cheng Yang, Maoshuai Li, Weikang Dai, Jie Wei, Qi Yang, Yi Feng, Wanxin Yang, Jie Ding, Ying Zheng, Mei-Yan Wang, Xinbin Ma
Summary: The nature of the solvent has a significant impact on the activity and selectivity of the hydroformylation reaction. Solvents with stronger electron-donating ability lower the energy barrier for the reaction and promote the formation of glycolaldehyde. Polar aprotic solvents can participate in the reaction through proton transfer, leading to the formation of hydroxymethyl species.
MOLECULAR CATALYSIS
(2022)
Article
Chemistry, Multidisciplinary
Samantha K. Furfari, Bengt E. Tegner, Arron L. Burnage, Laurence R. Doyle, Alexander J. Bukvic, Stuart A. Macgregor, Andrew S. Weller
Summary: Single-crystal to single-crystal solid-state molecular organometallic (SMOM) techniques were used to synthesize and characterize a sigma-alkane complex with different alkane binding modes. The comparison, supported by analysis, reveals that the different regioselectivity is related to subtle changes in the local microenvironment surrounding the alkane ligand.
CHEMISTRY-A EUROPEAN JOURNAL
(2021)
Article
Biochemistry & Molecular Biology
Hendrik Ferreira, Marrigje Marianne Conradie, Jeanet Conradie
Summary: This study investigates the oxidative addition of methyl iodide to [Rh(imino-beta-diketonato)(CO)(PPh)(3)] complexes through experimental and computational methods. The results demonstrate that the presence of nitrogen and oxygen donor atoms enhances the reaction rate. The experimental findings are in agreement with the computational results.
Article
Chemistry, Physical
R. D. Kerkar, A. Salker
Summary: The silver and rhodium binary precious metals added composite oxide shows promising effect in achieving 100% conversion of NO and CO at significantly low temperature of 150 degrees C. The mesoporous structure composed of active nano-particles enhances oxygen mobility and CO reactivity on catalyst surface, demonstrating good synergy between active Ag-Rh pairs in catalytic enhancement.
CATALYSIS COMMUNICATIONS
(2021)
Article
Chemistry, Inorganic & Nuclear
Cecilia M. Gallego, Yehoshoa Ben-David, David Milstein, Fabio Doctorovich, Juan Pellegrino
Summary: The disproportionation of nitric oxide was investigated using two different Rh(I)PCN complexes as mediators. Both complexes produced the Rh(PCN)(NO)(NO2) complex along with gaseous N2O, consistent with previous studies on the PCP analogue. However, the use of [Rh(PCN)(NO)](center dot) as a reactant allowed for the detection of a reaction intermediate, Rh(PCN)(NO)(NO), which has seldom been reported. DFT studies revealed that the stabilization of this species involves the pincer hemilability of the amino arm, providing an explanation for the differences in reactivity between PCN and PCP.
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Physical
Yoshifumi Nishimura, Hiromi Nakai
Summary: This article presents extensions to quantum chemical nanoreactor molecular dynamics simulations for discovering complex reactive events. The species-selective algorithm allows the nanoreactor to effectively work on the desired reactants. The divide-and-conquer linear-scaling density functional tight-binding method is used for efficient simulations of large model systems. Two examples, the polymerization of propylene and cyclopropane mixtures and the aggregation of sodium chloride from aqueous solutions, demonstrate the promising potential of species-selective quantum chemical nanoreactor molecular dynamics in accelerating the sampling of multicomponent chemical processes under mild conditions.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Hiromi Nakai, Masato Kobayashi, Takeshi Yoshikawa, Junji Seino, Yasuhiro Ikabata, Yoshifumi Nishimura
Summary: Fragmentation and embedding schemes are crucial in applying quantum-chemical calculations to complex and attractive targets. This feature article discusses the DC-based schemes developed by the authors over the last two decades, inspired by the pioneering study of the DC self-consistent field method. Theoretical aspects of DC-based SCF, electron correlation, excited-state, and nuclear orbital methods are described, along with the introduction of two-component relativistic theory, quantum-mechanical molecular dynamics simulation, and three programs including DC-based schemes. Illustrative applications demonstrate the accuracy and feasibility of the DC-based schemes.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Multidisciplinary
Hiromasa Sato, Atsushi Ishikawa, Hikaru Saito, Taisuke Higashi, Kotaro Takeyasu, Toshiki Sugimoto
Summary: This study reveals the significant role of interfacial water in photocatalytic methane conversion, where water can activate the C-H bond and stabilize hydrocarbon intermediates, leading to a dramatic improvement in conversion rates.
COMMUNICATIONS CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Xiushang Xu, Kewei Sun, Atsushi Ishikawa, Akimitsu Narita, Shigeki Kawai
Summary: Graphene nanoribbons and nanographenes synthesized on surfaces have great potential for studying magnetism in nano-spintronics. In this study, unprecedented 7-armchair GNRs with p-extended structures were synthesized and shown to exhibit Kondo resonances even on bare Au(111). The unique nonplanar termini formed by rearrangement reactions reduce the interaction with the Au(111) surface, allowing for spin localization and control of magnetism on metal substrates.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Dentistry, Oral Surgery & Medicine
Hidetake Tachinami, Kei Tomihara, Shin-ichi Yamada, Atsushi Ikeda, Shuichi Imaue, Hideaki Hirai, Hiromi Nakai, Tomoko Sonoda, Kazuto Kurohara, Yukio Yoshioka, Takumi Hasegawa, Tomofumi Naruse, Takashi Niiyama, Tetsu Shimane, Michihiro Ueda, Souichi Yanamoto, Masaya Akashi, Masahiro Umeda, Hiroshi Kurita, Akihiro Miyazaki, Naoya Arai, Ryuji Hayashi, Makoto Noguchi
Summary: The immune checkpoint inhibitor nivolumab has greatly improved the treatment of recurrent and metastatic oral cancer. However, the response rate to nivolumab remains low, and there is a need to identify predictors of response. This study evaluated the association between neutrophil-to-lymphocyte ratio (NLR) and nivolumab treatment outcome in oral squamous cell carcinoma (OSCC) patients.
BRITISH JOURNAL OF ORAL & MAXILLOFACIAL SURGERY
(2023)
Article
Chemistry, Physical
Takeshi Yoshikawa, Yasuhiro Ikabata, Hiromi Nakai, Kentaro Ogawa, Ken Sakata
Summary: Conical intersections (CIs) play a crucial role in various photophysical, photochemical, and photobiological processes, but the systematic interpretation of minimum energy CI (MECI) geometries is unclear. A previous study investigated the MECI between the ground and first excited electronic states (S0/S1 MECI) using frozen orbital analysis (FZOA), identifying two controlling factors. However, one of the factors was found to be invalid for spin-flip TDDFT (SF-TDDFT). This study revisited the controlling factors using FZOA for the SF-TDDFT method and confirmed the control factors of S0/S1 MECI through numerical applications of a revised formula.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Yoshifumi Nishimura, Hiromi Nakai
Summary: In this study, a large-scale quantum chemical calculation program, Dcdftbmd, was integrated with a Python-based advanced atomistic simulation program, i-PI. The implementation of a client-server model enabled hierarchical parallelization with respect to replicas and force evaluations. The established framework demonstrated that quantum path integral molecular dynamics simulations can be executed with high efficiency for systems consisting of a few tens of replicas and containing thousands of atoms. The application of the framework to bulk water systems, with and without an excess proton, demonstrated that nuclear quantum effects are significant for intra- and inter-molecular structural properties, including oxygen-hydrogen bond distance and radial distribution function around the hydrated excess proton.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Hiroki Uratani, Hiromi Nakai
Summary: In this study, real-time simulations were performed to investigate the charge-transfer processes in organic photovoltaic interfaces. The results revealed the importance of local structures and the coupling between nuclear and electronic dynamics in these processes.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Physical
Chinami Takashima, Hiromi Nakai
Summary: The Cholesky decomposition and lower-upper decomposition methods were utilized to handle the two-electron integral matrices in an infinite-order two-component relativistic Hamiltonian. CD was used to calculate the symmetric TEI matrices, such as Coulomb-like and specific spin-free interaction terms, while LUD was used for the asymmetric TEI matrix, namely the Darwin-like term. Unitary transformation was performed on the decomposed matrices. Numerical assessments suggest that the proposed method can reduce the computational cost without sacrificing accuracy.
CHEMICAL PHYSICS LETTERS
(2023)
Article
Chemistry, Physical
Tatsuki Hanada, Hiroki Uratani, Hiromi Nakai
Summary: In this study, the feasibility of N?I phase transition by vibrational excitation using infrared irradiation is investigated. Nonadiabatic molecular dynamics approach combined with real-time electron dynamics at the level of a semiempirical quantum chemical model is used to simulate the photoinduced phase transition processes. The results highlight the importance of vibronic interactions in the phase transition, suggesting the possibility of N?I phase transition driven by vibrational excitations with infrared irradiation.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Plant Sciences
Hiromi Nakai, Daisuke Yasutake, Kota Hidaka, Koichi Nomura, Toshihiko Eguchi, Gaku Yokoyama, Tomoyoshi Hirota
Summary: The allocation of carbon between sucrose and starch in plant leaves is a crucial factor affecting plant productivity. Previous studies have shown that strawberry plants accumulate starch in response to excess carbon from photosynthesis compared to sucrose storage capacity. This study aimed to investigate the role of starch in carbon allocation and whether the relationship between sucrose and starch is consistent across seasons. The results showed that starch production increased when sucrose concentration exceeded a certain threshold, indicating that starch serves as an overflow product during carbon allocation in strawberry leaves.
PLANT GROWTH REGULATION
(2023)
Article
Chemistry, Multidisciplinary
Arni Bjorn Hoskuldsson, Thang Dang, Yasufumi Sakai, Atsushi Ishikawa, Egill Skulason
Summary: Developing sustainable methods for ammonia synthesis is crucial for combating global carbon emissions. In this study, a large-scale computational screening of over 800 doped transition metal oxides was conducted to identify potential catalysts for ammonia synthesis. It was found that MoO2 doped with tungsten showed the most promise, although hydrogen evolution may dominate in most cases.
CELL REPORTS PHYSICAL SCIENCE
(2023)
Article
Chemistry, Physical
Hiromi Nakai, Masato Kobayashi, Takeshi Yoshikawa, Junji Seino, Yasuhiro Ikabata, Yoshifumi Nishimura
Summary: Fragmentation and embedding schemes are crucial in quantum-chemical calculations for complex targets. This feature article presents various divide-and-conquer (DC)-based schemes developed by the authors, inspired by the pioneering study of DC self-consistent field method. It covers theoretical aspects of DC-based SCF, electron correlation, excited-state, and nuclear orbital methods, as well as the introduction of two-component relativistic theory, quantum mechanical molecular dynamics simulation, and three programs. Illustrative applications validate the accuracy and feasibility of the DC-based schemes.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Physical
Hiroki Uratani, Hiromi Nakai
Summary: This study presents real-time simulations of charge-transfer processes in donor-acceptor interfaces of organic photovoltaics using a new computational method. The results provide atomic resolution insights into the charge-transfer pathway and explain the dependence of charge transfer on excitation energy. Moreover, the study demonstrates the significant role of nuclear motion in modulating the molecular orbital energies and influencing the charge-transfer process.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Materials Science, Composites
Dhea Afrisa Darmawan, Evi Yulianti, Qolby Sabrina, Kensuke Ishida, Aditya Wibawa Sakti, Hiromi Nakai, Edi Pramono, Sun Theo Constan Lotebulo Ndruru
Summary: This study investigates the effect of lithium acetate salt on carboxymethyl cellulose-based solid polymer electrolytes. The results show that the complex of 30% (wt) LiCH3COO salt with CMC exhibits good ionic conductivity and thermal stability.
POLYMER COMPOSITES
(2023)
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.
