Article
Chemistry, Applied
O. A. L. Galan, G. Carbajal-Franco
Summary: The study shows that different crystallographic orientations on the surface of a material can affect its catalytic performance. Pre-adsorption of oxygen and hydroxyl molecules on a ZnO (103) thin film was found to improve its catalytic reactions towards CO and NO. The surface also demonstrated higher affinity towards NO and CO under different conditions.
Article
Chemistry, Physical
M. Shajahani, H. Rezagholipour Dizaji
Summary: Spin-polarized density functional theory was used to explore the role of oxygen vacancy, pre-adsorbed oxygen ion, and Pt dopant in CO and acetone sensing on the ZnO surface. It was found that good adsorption energy alone is not enough to determine sensor sensitivity, as all charge transfer modes must be considered. Charge density difference plots revealed a charge transfer mode from acetone to pre-adsorbed oxygen ion, suggesting that direct adsorption of acetone may also play a role in gas sensing.
CHEMICAL PHYSICS LETTERS
(2023)
Article
Chemistry, Physical
Qian Li, Yuan Qi, Wei Cheng, Bin Liao, Xu Zhang, Minju Ying
Summary: This study systematically and comparatively investigates the microstructural, electrical, and magnetic properties of Gd-doped and (Al, Gd) codoped Zn-polar and Opolar ZnO wafers manufactured by the ion implantation method. The results reveal intrinsic ferromagnetic behavior in Gd-implanted polar ZnO wafers enhanced by Al codoping. Furthermore, the saturation magnetization is found to be stronger in doped O-polar ZnO wafers compared to implanted Zn-polar ZnO wafers. The introduction of Al ions into Gd-implanted polar ZnO enables further improvement in ferromagnetism, which is directly related to carrier concentration. First-principles calculations confirm that the interaction between the Gd-4 f state and the O-2p state is stronger in oxygen polar ZnO, resulting in a higher magnetic moment. Moreover, the increased magnetic moment in (Al, Gd) co-implanted ZnO mainly originates from hybridization of Al and O orbitals.
JOURNAL OF ALLOYS AND COMPOUNDS
(2023)
Article
Chemistry, Applied
Yunjian Ling, Jie Luo, Yihua Ran, Yunjun Cao, Wugen Huang, Jun Cai, Zhi Liu, Wei-Xue Li, Fan Yang, Xinhe Bao
Summary: This study investigated the activation of CO and CO2 on ZnO surfaces, a typical non-reducible oxide and a major catalytic material, using ambient-pressure scanning tunneling microscopy (AP-STM), AP X-ray photoelectron spectroscopy (AP-XPS), and density functional theory (DFT) calculations. The results showed that enhanced physisorption and the concerted interaction of physisorbed molecules led to the formation of new adsorbate structures, facilitating the activation of CO and CO2 on ZnO. The study provided molecular insights into the fundamental chemistry and catalytic properties of ZnO surfaces under realistic reaction conditions.
JOURNAL OF ENERGY CHEMISTRY
(2022)
Article
Nanoscience & Nanotechnology
Qian Li, Mengdi Zhang, Miaomiao Yuan, Wei Cheng, Bin Liao, Minju Ying
Summary: This study presents a comprehensive experimental and theoretical investigation on the effects of surface polarity on the structure and ferromagnetic properties of Co and Co-Sm co-implanted polar ZnO films. The results show that O-polar ZnO exhibits stronger ferromagnetism, possibly due to the combination of more oxygen vacancies and larger local moments related to Co and Sm doping.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Chemistry, Multidisciplinary
Jiamin Tian, Mei Sun, Mengyu Hong, Bocheng Yu, Menglan Li, Yu Geng, Shuo Li, Yue Zhang, Zhihong Li, Qing Chen
Summary: The wet chemical etching process of zinc oxide (ZnO) nanowires in radiolytic water was studied using liquid cell transmission electron microscopy (LCTEM). It was found that the dissolution rate of thin nanowires remains constant with reducing diameter, while thick nanowires exhibit complex etching behaviors. The dissolution rate of thick nanowires is constant at first and then increases, and anisotropic etching occurs at both ends of thick nanowires leading to the formation of distinct tips. The polarity difference at the two ends of the nanowire and the arrangement of sidewall cones determine the shape and formation process of the tips.
Article
Physics, Multidisciplinary
Qinggao Wang, Jianwen Zhang, Chongping Song
Summary: The photoelectric properties and structural stability of polar ZnO (0001) and ZnO (000-1) surfaces were studied through ab-initio calculations, revealing differences in absorption spectra and electronic effective mass between the two surfaces.
Article
Materials Science, Multidisciplinary
Xiao Chang, Xiaofang Li, Qingzhong Xue
Summary: In this study, the sensing mechanism of acetone adsorption on charged II-VI semiconductors was investigated through theoretical calculations. The results showed that surface charge states have significant effects on acetone sensing, with negative charge enhancing sensing on ZnSe surface and both positive and negative charges enhancing sensing on ZnO surface. The appropriate charge states are crucial for fast recovery.
MATERIALS TODAY COMMUNICATIONS
(2022)
Article
Multidisciplinary Sciences
Michele Reticcioli, Zhichang Wang, Michael Schmid, Dominik Wrana, Lynn A. Boatner, Ulrike Diebold, Martin Setvin, Cesare Franchini
Summary: By combining scanning probe microscopy with density functional theory calculations, this study reveals that excess charge on the polar TaO2 termination of KTaO3(001) forms complex electronic states, including charge density waves, electron polarons, and bipolarons. These surface electronic reconstructions impact surface properties.
NATURE COMMUNICATIONS
(2022)
Article
Chemistry, Multidisciplinary
Tim Pruessner, Dennis Meinderink, Siqi Zhu, Alejandro G. Orive, Charlotte Kielar, Marten Huck, Hans-Georg Steinrueck, Adrian Keller, Guido Grundmeier
Summary: This study investigates the molecular adhesion of a pilus-derived peptide that promotes the formation of biofilms in Pseudomonas aeruginosa. The results suggest that the interaction between the peptide and the surface is mainly mediated by coordination and hydrogen bonding.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Article
Chemistry, Physical
Pawel Kempisty, Karol Kawka, Akira Kusaba, Yoshihiro Kangawa
Summary: This paper presents an improved theoretical view of ab initio thermodynamics for polar GaN surfaces under gallium-rich conditions. The study uses density functional theory (DFT) calculations to systematically investigate the adsorption of gallium atoms on GaN polar surfaces, starting from the clean surface and progressing to the metallic multilayer. The analysis confirms that a monolayer of Ga adatoms on the GaN(000-1) surface is highly stable over a wide range of temperatures and provides a better thermodynamic description of the surface state under conditions typical for molecular beam epitaxy.
Article
Physics, Applied
Esmat Irandegani, Ryo Maezono, Mohaddeseh Abbasnejad
Summary: In this study, the electronic and magnetic properties of pure and Cu doped ZnO thin films in the non-polar [10 1 over bar 0] direction were investigated using density functional theory. The results showed that Cu doping decreased the bandgap and resulted in half-metallic behavior with net magnetization. Additionally, the presence of O vacancy in Cu doped ZnO surface affected the bandgap and induced different magnetization.
JOURNAL OF APPLIED PHYSICS
(2022)
Article
Physics, Condensed Matter
J. M. A. Beattie, J. P. Goss, M. J. Rayson, P. R. Briddon
Summary: Accurately determining the surface electronic properties of polar materials is crucial for device applications. Surface data are sensitive to supercell parameters and the type of adsorbate can significantly impact the band-gap narrowing effect. Different approaches in modelling polar surfaces can have varying effects on band-gap and electric fields.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2021)
Article
Chemistry, Physical
Bidisha Bhatt, Shivam Gupta, Meenaxi Sharma, Krishnacharya Khare
Summary: The stability of thin lubricating fluid-coated slippery surfaces depends on the surface energy of the underlying solid surface. Experiments show that underneath lubricating films undergo initial thinning and subsequently dewet, with the dewetting dynamics and final pattern depending strongly on the thickness of the lubricating films.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2022)
Article
Chemistry, Physical
M. Vimala, S. Stella Mary, R. Ramalakshmi, S. Muthu, Ahmad Irfan
Summary: In this study, geometrical parameters and vibrational analysis of N-BOC-Piperidine-4-Carboxylic acid were computed using various theoretical methods. The investigation also included changes in electronic properties, molecular bonding interactions, global descriptors, and NLO parameters. Visualization techniques were used to show the distribution of electron density in the molecule.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Physical
Tobias Junghoefer, Nolan M. Gallagher, Kubandiran Kolanji, Erika Giangrisostomi, Ruslan Ovsyannikov, Thomas Chasse, Martin Baumgarten, Andrzej Rajca, Arrigo Calzolari, Maria Benedetta Casu
Summary: It is possible to evaporate diradicals in a controlled environment to obtain thin films with preserved diradical character, although this process presents challenges. The higher the formation energies of the crystal, the more difficult it is to evaporate intact diradicals, while a large delocalization of unpaired electrons helps the diradical resist evaporation.
CHEMISTRY OF MATERIALS
(2021)
Article
Materials Science, Multidisciplinary
Arrigo Calzolari, Alessandra Catellani, Marco Buongiorno Nardelli, Marco Fornari
Summary: Hyperbolic metamaterials (HMMs) are anisotropic optical materials that can behave as metals or dielectrics depending on the direction of light propagation, making them essential for a wide range of applications. The combination of optical hyperbolicity and tunable mechanical properties in the same material is demonstrated, with the potential to foster new optical/mechanical applications. High-throughput calculations and experiments are used to explore a class of layered materials with hyperbolic optical activity and identify ultrasoft and hard HMMs among numerous combinations of transition metal rocksalt crystals.
ADVANCED OPTICAL MATERIALS
(2021)
Article
Chemistry, Multidisciplinary
Vega Lloveras, Pilar Elias-Rodriguez, Luca Bursi, Ehsan Shirdel, Alejandro R. Goni, Arrigo Calzolari, Jose Vidal-Gancedo
Summary: This study reports the first demonstration of a surface molecular switch based on gold nanoparticles (AuNPs) decorated with persistent perchlorotriphenylmethyl (PTM) radicals. The redox properties of PTM are exploited to fabricate electrochemical switches with high stability and reversibility. The electronic interaction between the radicals and the gold surface is investigated and confirmed by multiple experimental techniques.
Article
Chemistry, Multidisciplinary
Tobias Junghoefer, Arrigo Calzolari, Ivan Baev, Mathias Glaser, Francesca Ciccullo, Erika Giangrisostomi, Ruslan Ovsyannikov, Fridtjof Kielgast, Matz Nissen, Julius Schwarz, Nolan M. Gallagher, Andrzej Rajca, Michael Martins, Maria Benedetta Casu
Summary: Magnetism in organic materials is intriguing and the magnetic behavior in purely organic radical thin films is different from that in single crystals. Tuning the film magnetic properties by molecular arrangement holds exciting prospects for revealing new properties and applications.
Article
Materials Science, Multidisciplinary
Behnood Dianat, Francesco Tavanti, Andrea Padovani, Luca Larcher, Arrigo Calzolari
Summary: The BELLO open source code is described in this paper, which is a post-processing script-tool for the analysis and extraction of structural characteristics of disordered and amorphous systems. It provides an intuitive interface, requires minimal computational resources, and offers functions such as calculation of order parameter, identification of folded structures, and statistical analysis.
COMPUTATIONAL MATERIALS SCIENCE
(2022)
Article
Chemistry, Multidisciplinary
Shuyang Zhang, Maren Pink, Tobias Junghoefer, Wenchao Zhao, Sheng-Ning Hsu, Suchada Rajca, Arrigo Calzolari, Bryan W. Boudouris, Maria Benedetta Casu, Andrzej Rajca
Summary: This study reports an organic diradical composed of two Blatter radicals that has a triplet ground state and a small singlet-triplet energy gap. The diradical exhibits robust thermal stability and shows conformational equilibrium in different environments. In crystals and a polystyrene matrix, the diradical demonstrates good electrical conductivity. Additionally, the diradical can form stable thin films that remain stable in air for a significant period of time.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Nanoscience & Nanotechnology
Jimmy John, Amine Slassi, Jianing Sun, Yifei Sun, Romain Bachelet, Jose Penuelas, Guillaume Saint-Girons, Regis Orobtchouk, Shriram Ramanathan, Arrigo Calzolari, Sebastien Cueff
Summary: In this study, we demonstrate theoretically and experimentally a strong and tunable optical anisotropy in epitaxially-grown VO2 thin films. We reveal that these films exhibit an ultra-large birefringence through a combination of temperature-dependent X-ray diffraction, spectroscopic ellipsometry measurements, and first-principle calculations. Moreover, by leveraging the insulator-to-metal transition of VO2, we demonstrate a dynamic reconfiguration of optical properties from birefringent to hyperbolic, opening avenues for multi-functional devices with tunable anisotropy and hyperbolic dispersion.
Article
Chemistry, Multidisciplinary
Francesco Tavanti, Arrigo Calzolari
Summary: The concept of order in disordered materials is crucial for controlling their mechanical, electrical, and chemical properties. A numerical approach combining multiple techniques is proposed to study the order/disorder of amorphous materials at different length scales. The approach provides insights into the understanding of complex systems.
Article
Multidisciplinary Sciences
Arrigo Calzolari, Corey Oses, Cormac Toher, Marco Esters, Xiomara Campilongo, Sergei P. Stepanoff, Douglas E. Wolfe, Stefano Curtarolo
Summary: In this study, the authors investigated the optical properties of high-entropy transition-metal carbides and discovered that their optical response can be tuned by changing their composition and concentration. Experimental results showed that high-entropy carbides exhibit plasmonic properties even at high temperatures. These findings provide new insights for the development of multifunctional high-entropy ceramics.
NATURE COMMUNICATIONS
(2022)
Article
Materials Science, Multidisciplinary
Marco Esters, Corey Oses, Simon Divilov, Hagen Eckert, Rico Friedrich, David Hicks, Michael J. Mehl, Frisco Rose, Andriy Smolyanyuk, Arrigo Calzolari, Xiomara Campilongo, Cormac Toher, Stefano Curtarolo
Summary: To support computational and experimental research, it is crucial to develop platforms that allow easy data access and provide tools for data generation and analysis, considering the diverse needs and experience levels of users. The FAIR principles offer a framework that promotes these efforts. This article presents aflow.org, a web ecosystem that provides FAIR-compliant access to AFLOW databases. It offers graphical and programmatic retrieval methods to ensure accessibility for all users, as well as applications of important features of the AFLOW software for users' own calculations. Outreach activities to provide AFLOW tutorials and materials science education to a global and diverse audience will also be discussed.
COMPUTATIONAL MATERIALS SCIENCE
(2023)
Article
Nanoscience & Nanotechnology
Ewa Malgorzata Nowik-Boltyk, Tobias Junghoefer, Mathias Glaser, Erika Giangrisostomi, Ruslan Ovsyannikov, Shuyang Zhang, Chan Shu, Andrzej Rajca, Arrigo Calzolari, M. Benedetta Casu
Summary: In this study, we investigate the degradation of radical thin films by comparing two Blatter radical derivatives. We find that the chemical and magnetic properties of the films are affected by interactions with different contaminants. Atomic H and NH2 negatively impact the magnetic properties of Blatter radicals, while molecular water specifically influences the magnetic properties of diradical thin films and contributes to their shorter lifetime in air.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Engineering, Electrical & Electronic
F. Buscemi, E. Piccinini, L. Vandelli, F. Nardi, A. Padovani, B. Kaczer, D. Garbin, S. Clima, R. Degraeve, G. S. Kar, F. Tavanti, A. Slassi, A. Calzolari, L. Larcher
Summary: The article introduces a new physical model that combines multiphonon trap-assisted tunneling (TAT) with hydrodynamic theory to describe electrical conduction in Ovonic Threshold Switching (OTS) devices. By reproducing static and transient electrical responses from Ge(x)Se(1-x) experimental devices, the role of material properties such as mobility gap and defects in tuning OTS performance is outlined. The article also provides a clear physical interpretation of different OTS conduction regimes (off, threshold, on) and a nanoscopic picture of carrier transport processes. The impact of geometry, temperature, and material modifications on device performance is discussed, offering physical insight into OTS device optimization.
IEEE TRANSACTIONS ON ELECTRON DEVICES
(2023)
Article
Chemistry, Multidisciplinary
Owen Kendall, Lesly Melendez, Jiawen Ren, Samantha Prabath Ratnayake, Billy J. Murdoch, Edwin L. H. Mayes, Joel van Embden, Daniel E. Gomez, Arrigo Calzolari, Enrico Della Gaspera
Summary: In this study, spinel copper gallate (CuGa2O4) nanocrystals with an average size of 3.7 nm were synthesized and characterized via a heat-up colloidal reaction. The CuGa2O4 nanocrystals have a band gap of -2.5 eV and exhibit p-type character, which is consistent with ab initio simulations. When deposited as thin films, these novel nanocrystals are shown to be photoactive, generating a clear and reproducible photocurrent under blue light irradiation. The ability to adjust the Cu/Ga ratio within the nanocrystals and its effect on their optical and electronic properties was also demonstrated. These findings position CuGa2O4 nanocrystals as a promising material for optoelectronic applications, including hole transport and light harvesting.
Article
Nanoscience & Nanotechnology
Amine Slassi, Linda-Sheila Medondjio, Andrea Padovani, Francesco Tavanti, Xu He, Sergiu Clima, Daniele Garbin, Ben Kaczer, Luca Larcher, Pablo Ordejon, Arrigo Calzolari
Summary: The choice of the ideal material for selector devices is a challenging task due to a lack of synergy between techniques correlating material properties with device characteristics. A material-to-device multiscale technique is proposed to characterize active traps in amorphous GeSe chalcogenide, providing valuable insights into the specific features of the materials. This metrological approach can be extended to optimize novel technologies and facilitate efficient materials-device codesign.
ADVANCED ELECTRONIC MATERIALS
(2023)
Article
Computer Science, Information Systems
Bamidele Ibrahim Adetunji, Andrew Supka, Marco Fornari, Arrigo Calzolari
Summary: This paper presents a high-throughput study of electron transport properties in Si1-xGex alloys, utilizing atomistic first principles calculations and statistical analysis. The results clarify the effects of Ge concentration and disorder on the properties of the Si1-xGex alloy, providing a set of Ge-dependent transport parameters for device modeling.
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.
