Article
Chemistry, Multidisciplinary
Mowpriya Das, Conor Hogan, Robert Zielinski, Milan Kubicki, Maximilian Koy, Canan Kosbab, Simone Brozzesi, Ankita Das, Mike Thomas Nehring, Viktoria Balfanz, Juls Bruehne, Mario Daehne, Martin Franz, Norbert Esser, Frank Glorius
Summary: In this study, we investigated the adsorption properties of N-heterocyclic olefins (NHOs) on silicon and found that the adsorption geometry strongly depends on the N-substituents. Different N-substituents result in different adsorption geometries, with larger N-substituents favoring upright adsorption and smaller N-substituents favoring flat-lying geometry. These different geometries have a significant impact on the properties of the obtained monolayers, such as their work function.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Multidisciplinary
Yi Dong, Jean-Christian Lemay, Yang Zeng, Michael N. Groves, Peter H. McBreen
Summary: Scanning tunneling microscopy (STM) data reveals a tumbling motion in alpha-ketoester/1-(1-naphthyl)ethylamine complexes on Pt(111), where the interconversion of prochiral inversion occurs without breaking apart the complexes. This unexpected observation suggests a rotation of the alpha-ketoester away from the surface, involving transient H-bond interactions and weakened adsorption interactions with the metal. The tumbling motion in long-lived complexes has implications in self-assembly, ligand-controlled surface reactions, and stereocontrol in asymmetric heterogeneous catalysis.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Chemistry, Multidisciplinary
Meng-Kai Lin, Guan-Hao Chen, Ciao-Lin Ho, Wei-Chen Chueh, Joseph Andrew Hlevyack, Chia-Nung Kuo, Tsu-Yi Fu, Juhn-Jong Lin, Chin Shan Lue, Wen-Hao Chang, Noriaki Takagi, Ryuichi Arafune, Tai-Chang Chiang, Chun-Liang Lin
Summary: Monolayer transition metal dichalcogenides show tunability in electronic properties, with bandgap modulation possible through control of tunneling current. Monolayer PtTe2 exhibits a reversible semiconductor-to-metal transition at moderate tunneling current, attributed to its surface electronic structure coupling with the tunneling tip.
Article
Chemistry, Physical
Yun-Jae Lee, Trinh Thi Ly, Taehun Lee, Krisztian Palotas, Se Young Jeong, Jungdae Kim, Aloysius Soon
Summary: Accurate atomistic models for metal/oxide interfaces are crucial for understanding copper-based interfacial processes, and in this study, the atomic structures of the 29 and 44 surfaces on Cu(111) are successfully revealed through ab initio STM simulations and experiments. A complete atomistic model for the larger 44 surface is elucidated, providing further insights into early oxidation on copper.
APPLIED SURFACE SCIENCE
(2021)
Article
Chemistry, Multidisciplinary
Markus Aapro, Md Nurul Huda, Jeyakumar Karthikeyan, Shawulienu Kezilebieke, Somesh C. Ganguli, Hector Gonzalez Herrero, Xin Huang, Peter Liljeroth, Hannu-Pekka Komsa
Summary: Transition metal chalcogenides are a family of 2D materials currently of high interest, with monolayer manganese selenide synthesized successfully on a NbSe2 substrate showing unique magnetic and electronic properties. The structure resembles that of CuI or a buckled bilayer of h-BN. Experimental results indicate that the monolayer is antiferromagnetic with an unusual out-of-plane ordering.
Article
Chemistry, Multidisciplinary
Akitoshi Shiotari, Septia Eka Marsha Putra, Yuichiro Shiozawa, Yuji Hamamoto, Kouji Inagaki, Yoshitada Morikawa, Yoshiaki Sugimoto, Jun Yoshinobu, Ikutaro Hamada
Summary: This study reveals the temperature-dependent adsorption structures of HCOOH on Cu(111) surface through experimental and theoretical simulations. Different adsorption states were observed at different temperatures, and the interactions between adsorbates play a crucial role in stability and catalytic activity.
Article
Chemistry, Multidisciplinary
Kaihui Li, Feiping Xiao, Wen Guan, Yulong Xiao, Chang Xu, Jinding Zhang, Chenfang Lin, Dong Li, Qingjun Tong, Si-Yu Li, Anlian Pan
Summary: Moire superlattices exhibit a magnification effect and are sensitive to both external disturbances and internal atomic reconstructions. Long-wavelength WS2 superlattices can be reconstructed into various moire morphologies, ranging from regular hexagons to heavily deformed shapes. The interaction between external nonuniform heterostrain and intrinsic atomic reconstruction is responsible for this interesting evolution of moire structures.
Article
Chemistry, Multidisciplinary
Chaoqin Huang, Lei Xie, Huan Zhang, Hongbing Wang, Jinping Hu, Zhaofeng Liang, Zheng Jiang, Fei Song
Summary: This study successfully synthesized single-layer VSe2 on Au(111) using molecular beam epitaxy (MBE) and investigated its structural transformation and growth mechanism. The findings provide valuable insights into the growth mechanism of transition metal dichalcogenides and have important implications for their applications in catalysis and nanoelectronics.
Article
Chemistry, Multidisciplinary
Heping Li, Dechun Zhou, Qingyuan He, Nan Si, Benwu Xin, Saiyu Bu, Qingmin Ji, Hui Li, Harald Fuchs, Tianchao Niu
Summary: This study presents the epitaxial growth of two phases of atomically thin SnSb on a Cu2Sb surface alloy and explores their rich physics and semiconductor properties. Through scanning tunneling microscopy characterizations and theoretical calculations, the atomic structures and theoretical properties of the most stable H-phase are revealed. The results suggest that 2D SnSb with intriguing properties has great potential for electronics research on an atomically thin platform.
Article
Chemistry, Multidisciplinary
Xinbang Liu, Yongping Du, Xinchen Peng, Xinling Wan, Yinyue Qian, Yonghao Zhang, Qingmin Ji, Erjun Kan, Harald Fuchs, Huihui Kong
Summary: In this study, advanced fabrication of surface metal-organic complexes allows for the synthesis of distinct organic ligands with stereo-specific conformation. It was found that exo-bent ligands promote mono-iron chelated complexes with high spin Fe center, while endo-bent ligands lead to bi-iron chelated complexes with ferromagnetic properties.
Article
Physics, Condensed Matter
Keisuke Sagisaka, Tomoko Kusawake, David Bowler, Shinya Ohno
Summary: The electronic properties of the surface of beta-FeSi2 were studied using scanning tunnelling microscopy (STM) and spectroscopy (STS) with density functional theory calculations. The STM simulations reproduced the experimental images, while the STS revealed metallic surface states as predicted by theory. The Fermi level was pinned by a surface state within the band gap of beta-FeSi2, regardless of substrate polarity. An energy gap in the unoccupied surface states of beta-FeSi2 was observed, resulting in negative differential conductance at approximately 0.45 eV above the Fermi level in STS measurements at 4.5 K.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2023)
Article
Physics, Condensed Matter
Huan Yang, Ivan Abilio, Juan Bernal Romero, Carlos Rodriguez, Miguel Escobar Godoy, Mitchell Little, Patrick Mckee, Vanessa Carbajal, Joey Li, Xing Chen, Hong-Jun Gao, Krisztian Palotas, Li Gao
Summary: N-doped graphene materials were synthesized using adenine as the sole precursor on Ir(111) and Ru(0001) surfaces. X-ray photoelectron spectroscopy and scanning tunneling microscopy (STM) were used to characterize the obtained materials. The presence of graphitic and pyridinic N dopants on the atomic scale was confirmed by STM measurements and simulations based on density functional theory calculations.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2023)
Article
Nanoscience & Nanotechnology
Wenzhi Quan, Can Hong, Shuangyuan Pan, Jingyi Hu, Qilong Wu, Zehui Zhang, Fan Zhou, Feipeng Zheng, Zhili Zhu, Yanfeng Zhang
Summary: We predicted the formation of rectangular-phase tellurene on Ni(111) using density functional theory (DFT) calculations and realized its direct synthesis and characterization. We revealed the strong coupling between the monolayer rectangular tellurene and the underlying Ni(111) substrate, which drives the formation of tellurene. We also found unique morphological transitions of Te/Ni(111) from rectangular tellurene monolayer to thick striped patterns.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Review
Nanoscience & Nanotechnology
S. Colonna, R. Flammini, F. Ronci
Summary: This paper reviews the research activity of the author's group in the field of silicene synthesis and properties, focusing on the interaction between silicon deposition and silicon substrate, and discussing the debated formation of silicene from unsaturated silicon compounds.
Article
Chemistry, Multidisciplinary
Yi-Ying Sung, Harmina Vejayan, Christopher J. Baddeley, Neville V. Richardson, Federico Grillo, Renald Schaub
Summary: On-surface synthesis with designer precursor molecules is an effective method for preparing graphene nanoribbons (GNRs) with tunable electronic properties. The band gap of GNRs doped with heteroatoms remains unchanged, but hydrogenation can engineer a tunable band gap. Surface-confined hydrogenation studies on 7-armchair GNRs grown on Au(111) surfaces reveal a self-limited hydrogenation process. The electronic properties of the GNR/Au(111) system can be modified by edge and basal-plane hydrogenation, and a mechanism for the hydrogenation process is proposed.
Article
Physics, Condensed Matter
J. Planer, F. Mittendorfer, J. Redinger
Summary: A study was conducted using different DFT functionals to model the surface and oxygen-rich terminations of metallic rutile VO2, showing that the chosen functional affects the calculated phase stabilities. A ring-like termination related to an insulating V2O5 monolayer was predicted to have higher stability.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2021)
Article
Nanoscience & Nanotechnology
Borislav Vasic, Uros Ralevic, Sonja Askrabic, Davor Capeta, Marko Kralj
Summary: The quality of the interface between two dimensional layers in van der Waals heterostructures greatly affects their properties. Bubbles and intercalated layers in top-down van der Waals heterostructures can trap contaminants and lead to decreased electrical and mechanical properties. By using atomic force microscopy, the contact between layers can be improved, resulting in enhanced charge transfer and conductivity.
Article
Materials Science, Multidisciplinary
Margareta Wagner, Jakub Planer, Bettina S. J. Heller, Jens Langer, Andreas Limbeck, Lynn A. Boatner, Hans-Peter Steinruck, Josef Redinger, Florian Maier, Florian Mittendorfer, Michael Schmid, Ulrike Diebold
Summary: Vanadium dioxide undergoes a metal-insulator transition near room temperature, showing promise for various applications. A study of its surface properties revealed a stable oxygen-rich superstructure upon annealing over 600 degrees Celsius, providing insights into its surface reconstruction mechanisms.
PHYSICAL REVIEW MATERIALS
(2021)
Article
Nanoscience & Nanotechnology
Borna Radatovic, Valentino Jadrisko, Sherif Kamal, Marko Kralj, Dino Novko, Natas Vujicic, Marin Petrovic
Summary: A major challenge in the investigation of 2D materials is the development of synthesis and manipulation methods for large-scale production. This study successfully synthesized and transferred millimeter-sized borophene sheets, demonstrating their potential application in more complex systems and devices.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Physics, Condensed Matter
Xiaoqing Shi, Marko Kralj, Yang Zhang
Summary: This study developed a rapid and portable method to detect drugs containing hydrochloric salt using CsPbBr3 nanocrystals' emission wavelength shift. The method has potential applications in other chloride-containing food safety areas.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2022)
Article
Nanoscience & Nanotechnology
Shunsuke Tanaka, Tatsuya Yoshida, Kazuya Watanabe, Yoshiyasu Matsumoto, Tomokazu Yasuike, Dino Novko, Marin Petrovic, Marko Kralj
Summary: Exploring quantum effects in plasmonic responses has become increasingly popular in recent years. This study demonstrates that quantum effects significantly alter the ultrafast plasmonic response by studying a novel atomically thin multilayer structure. Additionally, localized excitation nonthermally launches surface phonons, exhibiting plasmon band modulation.
Article
Chemistry, Physical
V. Jadrisko, B. Radatovic, B. Pielic, C. Gadermaier, M. Kralj, N. Vujicic
Summary: This study demonstrates the growth of a heterostructure based on nanoscale MoS2 islands on Ir (1 1 1) and the successful transfer of the heterostructure to a Si wafer through a two-step electrochemical process. The proposed method overcomes the substrate constraints imposed by MBE and maintains high sample quality.
Article
Nanoscience & Nanotechnology
Muhammad Awais Aslam, Tuan Hoang Tran, Antonio Supina, Olivier Siri, Vincent Meunier, Kenji Watanabe, Takashi Taniguchi, Marko Kralj, Christian Teichert, Evgeniya Sheremet, Raul D. Rodriguez, Aleksandar Matkovic
Summary: This study proposes a universal approach to synthesize high-quality networks of nanoribbons from different 2D materials and demonstrates their wide applicability. By controlling the crystallographic direction of the nanoribbon edges and decorating them with plasmonic particles, excellent electrical characteristics and potential applications in opto-electronic devices can be achieved.
NPJ 2D MATERIALS AND APPLICATIONS
(2022)
Article
Multidisciplinary Sciences
Giada Franceschi, Pavel Kocan, Andrea Conti, Sebastian Brandstetter, Jan Balajka, Igor Sokolovic, Markus Valtiner, Florian Mittendorfer, Michael Schmid, Martin Setvin, Ulrike Diebold
Summary: This study presents atomic force microscopy images to investigate the distribution of K+ ions on the cleaved mica surface under ultra-high vacuum conditions. The data reveal the presence of short-range ordering and provide insights into the distribution of subsurface Al3+ ions.
NATURE COMMUNICATIONS
(2023)
Article
Materials Science, Multidisciplinary
D. Ivekovic, P. Dubcek, A. Gajovic, T. Cizmar, B. Radatovic, A. L. Brkic, M. Kralj, M. Karlusic
Summary: In this study, we used atomic force microscopy, scanning tunnelling microscopy, and Raman spectroscopy to investigate the response of graphite to high-energy heavy ions irradiation. Ion tracks were observed on the surface after grazing incidence ion irradiation by 23 MeV I, indicating the susceptibility of the graphite surface to this type of irradiation. No tracks were found within the bulk after normal incidence irradiation. However, we demonstrate that electronic energy loss contributes to defect recovery, thus enhancing the stability of graphite below the surface to high-energy heavy ion irradiation.
JOURNAL OF NUCLEAR MATERIALS
(2023)
Article
Polymer Science
Laura Nuic, Barbara Panic, Lovorka-Kristina Perekovic, Iva Srut Rakic, Marko Kralj, Ana Mihanovic, Hrvoj Vancik, Ivana Biljan
Summary: The possibility of on-surface intermolecular interactions and the formation of azodioxy polymer thin films were studied using ellipsometry, atomic force microscopy (AFM), and nanoscale Fourier transform infrared (nano-FTIR) spectroscopy. The results showed that the nitroso terminal groups can initiate the formation of azodioxy linkages with aromatic dinitroso derivatives, leading to the formation of azodioxy oligomer films. The thickness and topography analysis confirmed the presence of islands representing azodioxy oligomers on the surface.
Article
Anthropology
Sasa Kovacevic, Marina Van Bos, Marko Kralj, Marin Petrovic, Ozren Gamulin, Marko Skrabic, Sinisa Radovic, Ina Vanden Berghe
Summary: This study analyzes decorative artifacts made from bone or antlers from the Jalzabet region in Croatia. It reveals the deliberate use of black and red pigments in the decoration, with black pigment likely being carbon black and red pigment being hematite. These artifacts may have been used as inlays for furniture or other luxury items, as well as in clothing and jewelry.
INTERDISCIPLINARIA ARCHAEOLOGICA-NATURAL SCIENCES IN ARCHAEOLOGY
(2023)
Article
Chemistry, Multidisciplinary
Ilan Boulet, Simon Pascal, Frederic Bedu, Igor Ozerov, Alain Ranguis, Thomas Leoni, Conrad Becker, Laurence Masson, Aleksandar Matkovic, Christian Teichert, Olivier Siri, Claudio Attaccalite, Jean-Roch Huntzinger, Matthieu Paillet, Ahmed Zahab, Romain Parret
Summary: Hybrid van der Waals heterostructures consisting of 2D materials and organic molecules show potential for efficient devices. This study focuses on a quinoidal zwitterion/MoS2 hybrid system where organic crystals grow on the MoS2 surface and rearrange after thermal annealing. The charge transfer between the zwitterions and MoS2 depends on the molecular film conformation, but the transistor performance remains unaffected. Additionally, MoS2 transistors can accurately detect structural modifications during organic layer phase transitions, making them valuable tools for on-chip detection of molecular events.
NANOSCALE ADVANCES
(2023)
Review
Chemistry, Physical
Sk Md Obaidulla, Antonio Supina, Sherif Kamal, Yahya Khan, Marko Kralj
Summary: This review provides an overview of the current understanding and mechanisms of interlayer exciton emission and modulation in two-dimensional transition metal dichalcogenides (2D-TMDs) and organic hybrid heterostructures. It covers various device demonstrations, synthesis techniques, and challenges encountered in TMDO heterostructures. The review also discusses the recent advancements in optoelectronic synaptic devices based on 2D-TMDOs and organic materials.
NANOSCALE HORIZONS
(2023)
Article
Chemistry, Physical
Anthony Thomas, Thomas Leoni, Olivier Siri, Conrad Becker, Martin Unzog, Christian Kern, Peter Puschnig, Peter Zeppenfeld
Summary: We report the formation of a high-order commensurate (HOC) structure of 5,14-dihydro-5,7,12,14-tetraazapentacene (DHTAP) molecules on a highly corrugated Cu(110)-(2 x 1)O surface. Scanning tunneling microscopy reveals that the DHTAP molecules exhibit a periodic uniaxial arrangement, with groups of seven molecules distributed over nine substrate lattice spacings along the [110] direction. DFT calculations indicate that this peculiar arrangement is due to the different tilting of the seven DHTAP molecules within the quasi one-dimensional HOC unit cell.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
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.