Article
Physics, Applied
H. P. Martins, G. Conti, I Cordova, L. Falling, H. Kersell, F. Salmassi, E. Gullikson, I Vishik, C. Baeumer, P. Naulleau, C. M. Schneider, S. Nemsak
Summary: This work introduces the practical aspects of using near total reflection (NTR) in ambient pressure XPS and applies this technique to study chemical concentration gradients in a substrate/photoresist system. Experimental data and x-ray optical simulations quantitatively probe the photoresist and interface with depth accuracy of about 1 nm. The study confirms that NTR XPS is a suitable method to extract information from buried interfaces with highest depth-resolution and can address research questions regarding concentration profiles, electrical gradients, and charge transfer phenomena.
JOURNAL OF PHYSICS D-APPLIED PHYSICS
(2021)
Article
Chemistry, Physical
Nicolas Debons, Dounia Dems, Christophe Methivier, Christophe Calers, Antoine Miche, Thibaud Coradin, Carole Aime
Summary: Functionalization of nanomaterial surfaces is crucial for improving stability, tuning reactivity, and introducing specific properties. Mapping functional groups at nanometer scale is challenging, especially for organic groups and non-planar objects like nanoparticles. A strategy using chemically-modified gold colloids to map amine groups on silica particle surfaces is presented, showing correlation between spatial distribution of gold colloids and chemical state of silica particles as revealed by X-ray photoelectron spectroscopy. The strategy's potential for mapping organic groups at nanomaterial interfaces and its implications for biofunctional nano-objects are discussed.
APPLIED SURFACE SCIENCE
(2021)
Article
Chemistry, Applied
Chiyan Liu, Qiao Dong, Yong Han, Yijing Zang, Hui Zhang, Xiaoming Xie, Yi Yu, Zhi Liu
Summary: Electrocatalysis plays a crucial role in enhancing energy efficiency, reducing carbon emissions, and meeting global energy demands in a sustainable manner. Understanding the electrochemical reaction mechanisms at the electrolyte/electrode interfaces is essential for the development of advanced renewable energy technologies. However, direct probing of real-time interfacial changes under operating conditions is challenging and requires in situ methods. In this study, a new lab-based instrument utilizing ambient pressure X-ray photoelectron spectroscopy (APXPS) was introduced for in situ chemical analysis at liquid/solid interfaces. The instrument allows the investigation of surface intermediates, chemical environments, and electronic structures during electrochemical reactions.
CHINESE JOURNAL OF CATALYSIS
(2022)
Article
Chemistry, Multidisciplinary
Pengtao Xu, Jin Suntivich
Summary: In situ stimulated Raman spectroscopy (SRS) is introduced as a method to monitor the evolution of electrochemical reactions with millisecond resolutions and enhanced sensitivity. The SRS methodology can identify generated chemicals during electrochemical reactions and observe the change in their concentration over time.
ACS SUSTAINABLE CHEMISTRY & ENGINEERING
(2022)
Review
Chemistry, Multidisciplinary
Hebatallah Ali, Bernd Winter, Robert Seidel
Summary: The liquid-microjet technique combined with soft X-ray photoelectron spectroscopy is a powerful tool for investigating the electronic structure of liquid water and nonaqueous solvents and solutes, including nanoparticle suspensions. This Account focuses on NPs dispersed in water, exploring the interaction between water molecules and the surface of transition-metal oxide NPs.
ACCOUNTS OF CHEMICAL RESEARCH
(2023)
Article
Materials Science, Multidisciplinary
Hua Zhou, Hui-Qiong Wang, Jin-Cheng Zheng, Xiao-Dan Wang, Yufeng Zhang, Junyong Kang, Lihua Zhang, Kim Kisslinger, Rui Wu, Jia-Ou Wang, Hai-Jie Qian, Kurash Ibrahim
Summary: The electronic structure of the STO/ZnO heterointerface was investigated using in situ photoemission spectroscopy and X-ray absorption spectroscopy, revealing the formation of polar interfaces and electron transfer phenomena.
RESULTS IN PHYSICS
(2021)
Article
Nanoscience & Nanotechnology
Ida Kallquist, Tove Ericson, Fredrik Lindgren, Heyin Chen, Andrey Shavorskiy, Julia Maibach, Maria Hahlin
Summary: This article presents a method for measuring potential differences at the solid/liquid interface in a battery using operando ambient pressure photoelectron spectroscopy (APPES) and proposes a model. By using a Li4Ti5O12 composite as the working electrode, the study demonstrates that the shifts in kinetic energy measured by APPES can be used to study electrochemical reactions.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Chemistry, Multidisciplinary
Jipeng Wu, Suting Weng, Xiao Zhang, Wenwu Sun, Wei Wu, Qiyu Wang, Xiqian Yu, Liquan Chen, Zhaoxiang Wang, Xuefeng Wang
Summary: Solid electrolyte interphase (SEI) is crucial for regulating interfacial ion transfer and safety in Lithium-ion batteries (LIBs). By using in situ heating X-ray photoelectron spectroscopy, the inherent thermal decomposition process of SEI is uncovered. Cryogenic transmission electron microscopy and gas chromatography are employed to investigate the composition, nanostructure, and released gases. The results show that even at room temperature, the organic components of SEI readily decompose, releasing flammable gases. The residual SEI after heat treatment is rich in inorganic components and provides a nanostructure model for a stable SEI with enhanced safety.
Article
Engineering, Electrical & Electronic
Markus Frericks, Christof Pflumm, Eric Mankel, Thomas Mayer, Wolfram Jaegermann
Summary: The study investigates the electronic level alignment at interfaces, focusing on the interface between doped and undoped layers consisting of the same hole transport molecule. By using X-ray and ultraviolet photoelectron spectroscopy, a fitting procedure based on an energetic disorder model is employed to interpret the data. The results demonstrate the effectiveness of the model in accurately describing the data and enabling detailed discussions of the model for further research.
ACS APPLIED ELECTRONIC MATERIALS
(2021)
Article
Chemistry, Physical
Loren Ban, Bruce L. Yoder, Ruth Signorell
Summary: The ultrafast dynamics of solvated electrons in water clusters of different sizes were studied, showing that a minimum cluster size of around 14 is needed to sustain hydrated electrons, and larger clusters exhibit an increase in the number of hydrated electrons per molecule on the femtosecond to picosecond time scale.
JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Article
Electrochemistry
Xin Hua, Hai-Lun Xia, Yi-Tao Long
Summary: In this study, a tiny pore-confined solid-liquid interface was constructed on a gold-coated SiN membrane, and in combination with ToF-SIMS analysis, the real-time evolution of key species at the electrode-electrolyte interface during the redox reactions of nitrobenzoic acid was successfully monitored. The chemical conversions and adsorption/desorption behavior of electroactive species were revealed during the electrochemical process.
ELECTROCHIMICA ACTA
(2022)
Article
Mathematics, Applied
Shi Tao, Liang Wang, Qing He, Jiechao Chen, Jiahong Luo
Summary: This work presents an interface-resolved model for simulating solid-liquid phase transition problems. The method uses the discrete unified gas kinetic scheme (DUGKS) for handling natural convection flow and the ghost-cell (GC) immersed boundary scheme for capturing the solid-liquid interface. The model accurately tracks the interface position and has advantages in numerical stability and multiscale computation compared to other methods.
COMPUTERS & MATHEMATICS WITH APPLICATIONS
(2022)
Article
Chemistry, Physical
Christopher W. West, Junichi Nishitani, Chika Higashimura, Toshinori Suzuki
Summary: The study found that aniline is hydrophobically segregated on the liquid surface in aqueous solution, with its surface concentration correlated with the photoelectron intensity. The experiment also observed the impact of PISC on aniline and extracted the excited state dynamics information in aqueous solution.
Article
Chemistry, Multidisciplinary
Jinyang Zhang, Shiquan Lin, Zhong Lin Wang
Summary: We developed a pixeled droplet triboelectric nanogenerator (pixeled droplet-TENG) array with high-density electrode array to measure the charge transfer at a liquid-solid interface when a water drop moves on a hydrophobic surface. We observed that the transferred charges are not uniformly distributed along the path, possibly due to the two-step model of electron transfer and ion adsorbed on the solid surface, forming an electric double layer that shields the net surface charge on the solid surface.
Article
Materials Science, Multidisciplinary
Xiaoke Liu, Xiuhong Pan, Zehua Yu, Junzhu Ren, Yiwen Zhuang, Qiang Yu
Summary: China Manned Space Station has planned a high-temperature material science experimental rack to study material preparation under microgravity. The X-ray real-time observation module observes the solid-liquid interface morphology and transport effect during sample preparation. An enhanced algorithm for X-ray in situ observation of space materials is proposed to solve low contrast and blurry interface. This research is significant for studying material growth mechanisms and guiding material preparation.
MATERIALS & DESIGN
(2023)
Article
Chemistry, Multidisciplinary
Amy J. Knorpp, Ana B. Pinar, Christian Baerlocher, Lynne B. McCusker, Nicola Casati, Mark A. Newton, Stefano Checchia, Jordan Meyet, Dennis Palagin, Jeroen A. van Bokhoven
Summary: The research investigates the conversion of methane to methanol using copper-exchanged zeolites, with current productivity levels still too low. By understanding the nature of the active site, more effective catalysts could be designed for this conversion process.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Engineering, Chemical
Sotiria Mostrou, Mark A. Newton, Andreas Tarcevski, Andreas Nagl, Karin Foettinger, Jeroen A. van Bokhoven
Summary: The oxidation of bio-ethanol to acetic acid using gold nanoparticles supported on silica with titanium showed improved selectivity and increased acetic acid yield compared to pure titania-supported gold. The addition of titanium stabilized the gold nanoparticles and minimized sintering effects, leading to a more efficient catalytic system. Furthermore, the use of mixed supports opens up possibilities for further enhancing ethanol oxidation reactions in industry.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2021)
Article
Chemistry, Physical
Mikalai A. Artsiusheuski, Jeroen A. van Bokhoven, Vitaly L. Sushkevich
Summary: The study found that the presence of copper in mordenite increases the rate of oxygen isotope exchange significantly, while there is a lower exchange rate in sodium mordenite. A numerical model revealed that there are two types of exchangeable atoms with different exchange mechanisms.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Chemistry, Physical
Dennis Palagin, Vitaly L. Sushkevich, Amy J. Knorpp, Marco Ranocchiari, Jeroen A. van Bokhoven
Summary: In this study, adsorption behaviors of nitrogen monoxide and carbon monoxide on different copper sites in zeolites were investigated using density functional theory. The vibrational spectra regions were mapped to specific copper species to determine zeolitic copper speciation. The impact of different zeolite frameworks on the vibrational bands of adsorbed nitrogen monoxide was explored, showing potential for structure assignment based on infrared frequencies.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Chemistry, Physical
Dominik Maskowicz, Rafal Jendrzejewski, Wioletta Kopec, Maria Gazda, Jakub Karczewski, Pawel Niedzialkowski, Armin Kleibert, Carlos A. F. Vaz, Yann Garcia, Miroslaw Sawczak
Summary: This study successfully prepared uniform and functional thin films of Fe(pz)Pt[CN](4) nanoparticles on Si and/or glass substrates using a tunable pulsed laser. Temperature-dependent Raman and UV-Vis spectroscopy confirmed the spin transition in the temperature range of 275 to 290 K.
Article
Physics, Multidisciplinary
Kevin Hofhuis, Sandra Helen Skjaervo, Sergii Parchenko, Hanu Arava, Zhaochu Luo, Armin Kleibert, Peter Michael Derlet, Laura Jane Heyderman
Summary: This study investigates the magnetic phase transitions in artificial kagome-lattice spin ice. By controlling the interactions between nanomagnets, the researchers successfully observe the theoretically predicted phase transitions. They change the global symmetry of the system to achieve the transition from high-temperature phase to low-temperature ordered phase and find that the driving force for spin and charge ordering depends on the degeneracy strength at the vertex.
Article
Physics, Multidisciplinary
Michael Saccone, Francesco Caravelli, Kevin Hofhuis, Sergii Parchenko, Yorick A. Birkhoelzer, Scott Dhuey, Armin Kleibert, Sebastiaan van Dijken, Cristiano Nisoli, Alan Farhan
Summary: Spin glasses are widely investigated complex systems, and their theoretical models have broad applications in various fields. This study successfully realized an artificial spin glass within the framework of artificial spin ice systems, and observed characteristic features of a two-dimensional Ising spin glass using cryogenic XPEEM. The findings are of great significance for understanding spin glass behavior and complex systems.
Article
Chemistry, Multidisciplinary
Arik Beck, Dimitrios Kazazis, Yasin Ekinci, Xiansheng Li, Elisabeth Agnes Mueller Gubler, Armin Kleibert, Marc-Georg Willinger, Luca Artiglia, Jeroen A. van Bokhoven
Summary: Hydrogen spillover from metal nanoparticles to oxides is an important process in hydrogenation catalysis and hydrogen storage. In this study, advanced sample fabrication and in situ X-ray photoelectron spectroscopy were used to investigate the local and far-reaching effects of hydrogen spillover in a platinum-ceria catalyst. The results showed that at low temperatures, hydrogen spillover led to the formation of surface O-H on the whole ceria surface, extending microns away from the platinum. These findings demonstrate the impact of hydrogen on the entire catalyst surface and its involvement in catalysis and restructuring.
Article
Chemistry, Multidisciplinary
Vladimir Grigorev, Mariia Filianina, Yaryna Lytvynenko, Sergei Sobolev, Amrit Raj Pokharel, Amon P. Lanz, Alexey Sapozhnik, Armin Kleibert, Stanislav Bodnar, Petr Grigorev, Yurii Skourski, Mathias Klaeui, Hans-Joachim Elmers, Martin Jourdan, Jure Demsar
Summary: The absence of stray fields, insensitivity to external magnetic fields, and ultrafast dynamics make antiferromagnets promising candidates for active elements in spintronic devices. Researchers demonstrate successful manipulation of the Neel vector in the metallic collinear antiferromagnet Mn2Au by using strain and femtosecond laser excitation. The aligned state achieved through this method is stable at room temperature and insensitive to magnetic fields, suggesting potential applications in robust high-density memory devices.
Article
Multidisciplinary Sciences
Jaianth Vijayakumar, Tatiana M. Savchenko, David M. Bracher, Gunnar Lumbeeck, Armand Beche, Jo Verbeeck, Stefan Vajda, Frithjof Nolting, C. A. F. Vaz, Armin Kleibert
Summary: This paper provides a detailed understanding of the oxidation process of cobalt nanoparticles and evaluates the development of models for metal oxidation and magnetic phenomena at the nanoscale. Understanding the chemical reactivity and magnetism of 3d transition metal nanoparticles is essential for applications in spintronics and catalysis.
NATURE COMMUNICATIONS
(2023)
Article
Nanoscience & Nanotechnology
Youjin Lee, Suhan Son, Chaebin Kim, Soonmin Kang, Junying Shen, Michel Kenzelmann, Bernard Delley, Tatiana Savchenko, Sergii Parchenko, Woongki Na, Ki-Young Choi, Wondong Kim, Hyeonsik Cheong, Peter M. Derlet, Armin Kleibert, Je-Geun Park
Summary: Van der Waals magnets are ideal for tailoring 2D magnetism, and this study investigates the microscopic origin of magnetic order in the antiferromagnetic system FePS3. The experiments reveal a giant out-of-plane magnetic anisotropy and unquenched magnetic orbital moments. Calculations suggest that the Ising magnetism in FePS3 is a manifestation of spin-orbit entanglement in the Fe 3d electron system.
ADVANCED ELECTRONIC MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
Alan Farhan, Federico Stramaglia, Maria Cocconcelli, Nikolai Kuznetsov, Lide Yao, Armin Kleibert, Cinthia Piamonteze, Sebastiaan van Dijken
Summary: In this study, we investigated the structural and magnetic properties of Tb(Fe0.2Mn0.2Co0.2Cr0.2Ni0.2)O-3 (T5BO) high-entropy oxide perovskite thin films. By using synchrotron-based x-ray absorption spectroscopy and x-ray magnetic circular dichroism, we performed an element-sensitive study on epitaxial T5BO thin films. The results revealed a magnetic multiphase with variable ferromagnetic ordering, which provides a promising approach for designing ferroic properties in Tb-based HEOP thin films.
Article
Chemistry, Physical
Jordan Meyet, Alexander P. van Bavel, Andrew D. Horton, Jeroen A. van Bokhoven, Christophe Coperet
Summary: By studying the reactivity of copper supported on γ-Al2O3, it was found that partial oxidation of methane can be achieved at lower loading to produce maximum methanol yield. In addition, the combination of spectroscopic techniques allowed the assignment of reactive species on low loading to previously reported monomeric [CuO(OH)](-) sites, which can be applied to a wide range of oxide supports.
CATALYSIS SCIENCE & TECHNOLOGY
(2021)
Article
Materials Science, Multidisciplinary
Kevin Hofhuis, Charlotte F. Petersen, Michael Saccone, Scott Dhuey, Armin Kleibert, Sebastiaan van Dijken, Alan Farhan
Summary: Low-energy configurations in a two-dimensional array of Ising-type dipolar coupled nanomagnets were studied, revealing a competition between ferromagnetic and vortex-dominated orders that can be controlled by adjusting lattice parameters and competing interactions.
Article
Chemistry, Physical
Aram L. Bugaev, Oleg A. Usoltsev, Alexander A. Guda, Kirill A. Lomachenko, Michela Brunelli, Elena Groppo, Riccardo Pellegrini, Alexander Soldatov, Jeroen A. van Bokhoven
Summary: Palladium-based catalysts are used on an industrial scale for selective hydrogenation of hydrocarbons, with the formation of palladium carbide and hydride phases affecting catalytic properties. Operando characterization is crucial for determining the relation between the two phases and catalyst performance. A combination of X-ray absorption spectroscopy and X-ray diffraction techniques allowed for tracking the structural evolution of the palladium lattice and transitions between metallic, hydride, and carbide phases.
FARADAY DISCUSSIONS
(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.
