Article
Environmental Sciences
Shuangli Li, Yu Zhang, Sen Qiao, Jiti Zhou
Summary: The regenerable MgO-coated magnetic FSM composite showed excellent performance in phosphorus removal from aqueous solutions. It had high surface area and adsorption capacity, as well as ultra-high stability, selectivity, and recyclability in a wide pH range.
Article
Chemistry, Physical
Nayara Balaba, Dienifer F. L. Horsth, Jamille de S. Correa, Julia de O. Primo, Silvia Jaerger, Helton J. Alves, Carla Bittencourt, Fauze J. Anaissi
Summary: Three synthesis routes using different natural polysaccharides as fuels and complexing agents were described for obtaining MgO. XRD identified the formation of a monophasic periclase structure for the three samples. BET analysis showed a significant difference in textural properties, with the highest pore volume and surface area obtained for MgO-St. The synthesized magnesium oxides displayed the ability to reduce the amount of Cu2+ ions in wastewater.
Article
Construction & Building Technology
Rachid Hsissou, Said Abbout, Zaki Safi, Fouad Benhiba, Nuha Wazzan, Lei Guo, Khalid Nouneh, Samir Briche, Hamid Erramli, Mohamed Ebn Touhami, Mohammed Assouag, Ahmed Elharfi
Summary: A novel EPT epoxy polymer was developed and investigated for its anticorrosive performance on carbon steel in [1 M] HCl medium. Experimental results showed high inhibitory efficiencies of EPT through chemical adsorption to resist acid attack, demonstrating its potential as an inhibitor for carbon steel. Computational approaches further supported these findings, indicating spontaneous adsorption and affirming the effectiveness of EPT.
CONSTRUCTION AND BUILDING MATERIALS
(2021)
Article
Engineering, Environmental
Tao Chen, Yuanfeng Wei, Weijian Yang, Chengbin Liu
Summary: A granular MgO-embedded biochar adsorbent, g-MgO-Bc, with high adsorption capacity of 249.1 mg/g for As(III) is fabricated by dispersing high-density MgO nanoparticles throughout the biochar matrix. The adsorbent can efficiently remove As(III) over a wide pH range and be regenerated easily through simple calcination. This work extends the potential applicability of biochar adsorbents for As(III) removal.
JOURNAL OF HAZARDOUS MATERIALS
(2021)
Article
Engineering, Chemical
Ting Xiong, Qichen Li, Keding Li, Yong Zhang, Wenkun Zhu
Summary: The environmental pollution problem caused by nuclear energy development, particularly water pollution, has become a research hotspot. MgO-N aerogels prepared by a simple template-assisted calcination method exhibited a good 3D porous structure and high adsorption capacity, making them suitable for removing U(VI) and guiding the design of new materials.
SEPARATION AND PURIFICATION TECHNOLOGY
(2022)
Article
Agriculture, Dairy & Animal Science
B. C. Agustinho, A. Ravelo, J. R. Vinyard, R. R. Lobo, J. A. Arce-Cordero, H. F. Monteiro, E. Sarmikasoglou, S. Bennett, M. L. Johnson, E. R. Q. Vieira, C. Stoffel, S. E. Stocks, A. P. Faciola
Summary: This study evaluated the effects of replacing magnesium oxide with calcium-magnesium carbonate on ruminal fermentation. The results showed no significant difference between the two, indicating that calcium-magnesium carbonate may be a viable alternative to magnesium oxide.
JOURNAL OF DAIRY SCIENCE
(2022)
Article
Engineering, Environmental
Juan Qin, Yeting Fang, Changjin Ou, Junyue Wang, Fang Huang, Qian Wen, Zhipeng Liao, Jian Shi
Summary: A nanosized MgO modified TOB was fabricated for removing Cd2+ and Cu2+ from water, showing superior adsorption performance with equilibrium achieved within 30 and 60 minutes respectively. The modified TOB had theoretical adsorption capacities of 1428.57 mg/g for Cd2+ and 909.09 mg/g for Cu2+. The adsorption followed pseudo-second-order and Langmuir isotherm models, indicating chemical adsorption. The modified TOB efficiently removed contaminants even at a pH of 2.0.
JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING
(2023)
Article
Engineering, Chemical
Tao Yin, Xuan Meng, Sitan Wang, Xiaoyu Yao, Naiwang Liu, Li Shi
Summary: In this study, metal-oxide nanoparticles were efficiently loaded on NaY zeolite using the evaporation induced self-assembly (EISA) method to enhance adsorption capacity for VOCs. Among the different composites tested, Y@CoO showed optimal adsorption performance for isopropanol and acetone, while Y@MnO2 exhibited the best adsorption capacity for toluene. The chemisorption of metal-oxides with VOCs oxygen functional groups significantly improved the adsorption capacity, suggesting a new approach for developing advanced adsorbents for VOCs.
SEPARATION AND PURIFICATION TECHNOLOGY
(2022)
Article
Chemistry, Physical
H. M. Badran, Kh. M. Eid, H. O. Al-Nadary, H. Y. Ammar
Summary: This work presents the investigation of the adsorption properties of the CH2O molecule on the Be12O12 nano-cage using DFT-D3 calculations. Multiple analyses such as PDOS, NBO atomic charges, charge density difference, and QTAIM analyses were performed. The study examines the impact of solvent, external static electric field (EF), and concentration of CH2O. The results suggest that the Be12O12 nano-cage is a promising sensor for formaldehyde gas, with the adsorption energy and HOMO-LUMO gap controlled by various factors.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Engineering, Electrical & Electronic
S. Dolmaseven, N. Yuksel, M. F. Fellah
Summary: The usability of Au, Ag, and Cu metal atoms loaded boron-nitride nanotube (BNNT) structures for ethylene oxide adsorbent and gas sensor was investigated using Density Functional Theory (DFT) and the WB97XD method. Different conformations of metal atoms were doped onto both B and N atoms sites of BNNT. The adsorption energies of ethylene oxide were computed as negative values in all structures, with Cu doped BNNT having the highest values of -25.2 kcal/mol for adsorption energy and -8.2 kcal/mol for adsorption enthalpy. Charge transfer and changes in workfunction were observed in all structures. Au doped BNNT was found to be suitable for detecting ethylene oxide as both an electronic sensor and a workfunction type gas sensor at room temperature.
SENSORS AND ACTUATORS A-PHYSICAL
(2023)
Article
Materials Science, Multidisciplinary
Pan Xu, Yingang Gui, Xianping Chen
Summary: In this study, the adsorption properties of SO2, SOF2, and SO2F2 gases on ZnO/CuO doped graphene were investigated using DFT. The results showed that the electrical conductivity of doped graphene was significantly improved, and both ZnO-graphene and CuO-graphene exhibited strong adsorption capacity for the three gases.
DIAMOND AND RELATED MATERIALS
(2022)
Article
Chemistry, Multidisciplinary
Katsunori Nakase, Shunta Ichihara, Jumpei Matsumoto, Sangho Koh, Masahiro Mizuno, Tomohiko Okada
Summary: The study developed an artificial bifunctional glucose/gluconic acid dehydrogenase using naturally abundant resources, L-aspartic acid and montmorillonite. This enzyme can mimic natural enzymatic functions and perform low-cost reactions that convert glucose to 2-keto-D-gluconate.
Article
Materials Science, Multidisciplinary
H. Y. Ammar, Kh M. Eid, H. M. Badran
Summary: This study investigates the application of TM-encapsulated Mg12O12 nano-cages (TM = Mn, Fe, and Co) as a hydrogen storage material using DFT calculations. The results show that MnMg12O12 and FeMg12O12 nano-cages meet the requirements for hydrogen storage materials, with enhanced adsorption capacity and hydrogen storage capabilities. The adsorption of hydrogen causes a redshift in the UV-Vis spectra of MnMg12O12 and FeMg12O12 nano-cages. Thermodynamic calculations demonstrate that the hydrogen storage reaction in MnMg12O12 nano-cage is spontaneous, while it is not spontaneous in FeMg12O12 nano-cage.
RESULTS IN PHYSICS
(2022)
Article
Chemistry, Physical
Flavia C. Marques, Raisa Siqueira Alves, Diego Pereira dos Santos, Gustavo F. S. Andrade
Summary: The present study reports a direct approach to generate efficient hot spots using a nonresonant molecule bound to the inner part or hot spots that can increase the SERS sensitivity to obtain spectra of one and a few molecules. The study also investigates the self-assembly process of AgNP triggered by the 4-MBA adsorbate bonded to the Ag surface, and explores the SERS intensification of 4-MBA in low concentrations.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Engineering, Chemical
Chanaka M. M. Navarathna, Jaylen E. E. Pennisson, Narada Bombuwala Dewage, Claudia Reid, Charles Dotse, Mehdi Erfani Jazi, Prashan M. M. Rodrigo, Xuefeng Zhang, Erin Farmer, Colton Watson, Daniel O. O. Craig, Arissa Ramirez, Michael Walker, Sunith Madduri, Dinesh Mohan, Todd E. E. Mlsna
Summary: By studying the treatment of Douglas fir biochar with different Al/Mg ratios of sulfate and NaOH, it was found that the composite with a Mg/Al ratio of 2:1 had the highest phosphate uptake capacity. The composite achieved a 95% phosphate removal rate in 15 minutes. The study suggests that the composite has the potential to be used as a phosphate fertilizer in environmentally friendly agricultural management plans.
Article
Materials Science, Multidisciplinary
A. Bocchini, U. Gerstmann, T. Bartley, H. -G. Steinrueck, G. Henkel, W. G. Schmidt
Summary: The electrochemical performance of potassium titanyl arsenate (KTA) as the cathode and anode in K-ion batteries was calculated using density-functional theory. The results showed that KTA-based K-ion batteries have a higher working voltage and moderate volume change, suggesting that KTA is a promising electrode material.
PHYSICAL REVIEW MATERIALS
(2022)
Article
Chemistry, Multidisciplinary
Armin Meier, Sabuhi V. Badalov, Timur Biktagirov, Wolf Gero Schmidt, Rene Wilhelm
Summary: A series of new organic dyes incorporating diquat as an electron acceptor unit were synthesized and characterized. DFT calculations supported the analytical data. These dyes exhibited high photocatalytic activity under visible light, achieving isolated yields of up to 97% in the aerobic thiocyanation of indoles and pyrroles. Additionally, the photocatalytic activity of diquat and methyl viologen through formation of an electron donor acceptor complex was demonstrated.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Article
Chemistry, Physical
Florian Deissenbeck, Stefan Wippermann
Summary: We discuss the incorporation of our recently proposed thermopotentiostat technique into existing ab initio molecular dynamics (AIMD) packages. By using thermopotentiostat AIMD simulations in the canonical NVT phi ensemble at a constant electrode potential, we calculate the polarization bound charge and dielectric response of interfacial water from first principles.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Chemistry, Physical
Lukas Meier, Wolf Gero Schmidt
Summary: The adsorption of cyclic (alkyl) (amino) carbenes on the Si(001) surface was studied using density-functional theory. Two adsorption mechanisms, carbene insertion in Si-H bonds and binding to a surface defect, were investigated. The stability of these configurations depended on the hydrogen chemical potential and the molecular side groups. Molecular diffusion was also influenced by the side groups. Adsorption configurations resulted in electronic states within the silicon band gap and a reduction in the work function.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Physics, Condensed Matter
Agnieszka L. Kozub, Uwe Gerstmann, Wolf Gero Schmidt
Summary: The third-order susceptibility Chi(3) of lithium niobate (LiNbO3) is calculated using a Berry-phase formulation of the dynamical polarization based on the electronic structure obtained within density-functional theory (DFT). Maximum |Chi zzzz(3)| values of the order of 10-19 m2 V-2 are calculated for photon energies between 1.2 and 2 eV, which are in the lower half of the optical bandgap of lithium niobate. Both free and bound electron (bi)polarons are found to significantly enhance the third-order susceptibility for photon energies below 1 eV.
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS
(2023)
Article
Crystallography
Falko Schmidt, Agnieszka L. Kozub, Uwe Gerstmann, Wolf Gero Schmidt, Arno Schindlmayr
Summary: Hole polarons and defect-bound exciton polarons in lithium niobate are investigated using density-functional theory. The study reveals three principal configurations of hole polarons and the formation of exciton polarons at the same lithium vacancy. The results are found to be in excellent agreement with experimental data.
Article
Chemistry, Multidisciplinary
Jakob Moebs, Gina Stuhrmann, Stefan Wippermann, Johanna Heine
Summary: Lead-free heavy halogenido metalates are being intensively investigated due to their promising semiconducting properties. In this study, we present two isostructural iodido pentelates (Hpyz)(3)E2I9·2H2O (pyz=pyrazine; E=Sb, Bi), which exhibit stable properties up to 100°C. Surprisingly, the antimony compound has a smaller band gap size of 1.91 eV, while the bismuth compound has a slightly larger band gap size of 1.98 eV compared to similar pairs of compounds. DFT calculations confirm that the presence of charge transfer excitations contributes to this finding.
Article
Materials Science, Multidisciplinary
S. Badalov, A. Bocchini, R. Wilhelm, A. L. Kozub, U. Gerstmann, W. G. Schmidt
Summary: In this study, the structural, electronic, and optical properties of TiO2 crystals were calculated using Hubbard U correction and hybrid functional methods in density-functional theory. The results were compared with experimental observations, and it was found that the modified hybrid functionals and DFT + U method can provide accurate atomic structures and electronic structure data. The methods were also applied to study TiO2 amorphous ultra-thin films, and the agreement between the two methods was confirmed even for small details of the optical spectra.
MATERIALS RESEARCH EXPRESS
(2023)
Article
Chemistry, Multidisciplinary
Tahereh Mohammadi Hafshejani, Ammar Mahmood, Jonas Wohlgemuth, Meike Koenig, Roberto C. Longo, Peter Thissen
Summary: Understanding the changes in micro-mechanical properties of semiconductor materials is crucial for designing new flexible electronic devices and controlling material properties. This study presents a novel tensile-testing device coupled with FTIR measurements for in situ atomic investigations of samples under uniaxial tensile load. The device allows mechanical studies of rectangular samples and reveals interesting fracture mechanisms and differences in interface properties under stress. Density functional theory calculations were also conducted to unravel differences in optic and electronic properties of interfaces with and without stress.
Article
Chemistry, Multidisciplinary
Peter Thissen, Jonas Wohlgemuth, Peter Weidler, Detlef Smilgies, Lars Heinke, Nils Schewe, Meike Koenig, Peter Krolla, Christof Woell
Summary: The properties of metal-organic frameworks (MOFs) are highly influenced by defect concentrations. A method has been developed to grow MOFs epitaxially on cm-sized Si(111) single crystals, resulting in nearly perfect structure with low defect density. Synchrotron-based grazing incidence X-ray diffraction (GI-XRD) experiments confirmed the high registry between crystalline metal-organic thin films and the substrate. The reduction of MOF defect density has significant effects on the properties of these porous frameworks, particularly in mass transport where a 10-fold increase in diffusion coefficient of guest molecules is observed.
ADVANCED FUNCTIONAL MATERIALS
(2023)
Article
Physics, Applied
F. F. Murzakhanov, M. A. Sadovnikova, G. V. Mamin, S. S. Nagalyuk, H. J. von Bardeleben, W. G. Schmidt, T. Biktagirov, U. Gerstmann, V. A. Soltamov
Summary: In this study, the interaction parameters of nitrogen-vacancy (NV) centers in 4H silicon carbide were investigated using high-frequency electron-nuclear double resonance spectroscopy and first-principles density functional theory. It was found that different NV configurations have different electron-nuclear interaction parameters, suggesting that each NV center can act as a separate optically addressable qubit.
JOURNAL OF APPLIED PHYSICS
(2023)
Article
Crystallography
Sergej Neufeld, Uwe Gerstmann, Laura Padberg, Christof Eigner, Gerhard Berth, Christine Silberhorn, Lukas M. Eng, Wolf Gero Schmidt, Michael Ruesing
Summary: This study calculated the phonon spectra of potassium titanyl phosphate and related compounds using density functional theory and compared them with experimental data, providing a more detailed assignment of spectral features. The findings improve the foundation for understanding the vibrational properties of the KTiOPO4 material family.
Article
Chemistry, Physical
Marta Rosenthal, Timur Biktagirov, Wolf Gero Schmidt, Rene Wilhelm
Summary: This article discusses the synthesis and characterization of graphene oxide composites with P-25 and TiO2/SiO2 hybrid materials, as well as their photocatalytic behavior. Various synthetic routes were studied, including heat treatment and mechanical treatment with ultrasound. Different types of graphene oxide and TiO2 materials were used, and the influence of these factors on photocatalytic activity was analyzed.
CATALYSIS SCIENCE & TECHNOLOGY
(2023)
Article
Chemistry, Physical
Lukas Meier, Wolf Gero Schmidt
Summary: The adsorption behavior of cyclic (alkyl) (amino) carbenes on the monohydride Si(001) surface is investigated using density functional theory. Two different adsorption mechanisms, carbene insertion in Si-H bonds and binding to a surface defect with missing hydrogen, are studied. The stability of these configurations depends on the hydrogen chemical potential and the molecular side groups. The molecular diffusion is also influenced by the side groups. Some adsorption configurations result in electronic states within the silicon bulk band gap. The work function is significantly reduced upon molecular adsorption.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Materials Science, Multidisciplinary
A. Bocchini, U. Gerstmann, W. G. Schmidt
Summary: In this study, density functional theory was applied to calculate the optical absorption of oxygen vacancies in potassium titanyl phosphate (KTP) crystals. The results showed that the presence of oxygen vacancies significantly influenced the optical absorption properties of the crystals, particularly in the +1 and neutral charge states, where midgap optical absorption was observed within the near-infrared and visible spectrum.
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.
