Article
Chemistry, Multidisciplinary
Chengkai Jin, Lihong Cheng, Gang Feng, Runping Ye, Zhang-Hui Lu, Rongbin Zhang, Xiaohu Yu
Summary: Using DFT-D3 method, the adsorption of 15 types of transition metal clusters on graphene and N-doped graphene was systematically studied. The results show that clusters adsorbed on N-Gr surface have stronger interaction compared to those on Gr surface, while 3d series clusters exhibit similar geometries on both surfaces. The migration of preferred adsorption sites for transition metals is different on Gr and N-Gr surfaces, and the charge transfer is lower on N-Gr surface due to a change in growth mechanism. Additionally, clusters on N-Gr surface disperse more and exhibit a three-dimensional growth mode on Gr.
Article
Chemistry, Physical
Ningjing Luo, Zhufeng Hou, Guo-Liang Chai
Summary: This study systematically explores the catalytic activity of tungsten monocarbide (WC) by studying the methane dehydrogenation and C-C coupling processes on WC surfaces using density functional theory (DFT) calculations. The results indicate that the W-terminated WC(0001) surface is the most favorable exposed surface with a lower surface energy. Additionally, the Co(111), Ni(111), and W-terminated WC(0001) surfaces exhibit similar catalytic properties in methane dehydrogenation, and the rate-limiting step on the W-terminated WC(0001) surface is the dissociation of CH*. C-C coupling through CH* intermediates on the W-terminated WC(0001) surface favors the formation of C2H2 kinetically.
APPLIED SURFACE SCIENCE
(2022)
Article
Engineering, Chemical
Yanjing He, Yandong Guo, Fang Yan, Tianhao Yu, Lei Liu, Xiaochun Zhang, Tao Zheng
Summary: In this study, the interaction between ionic liquids (ILs) and graphene oxide (GO) was investigated using density functional theory. It was found that the adsorption of ILs on GO reduced the HOMO-LUMO energy gap, weakened hydrogen bonding interactions, and charge transfer played a key role in the adsorption process. Additionally, the forces at play depended on whether the ILs were on the hydroxyl side of GO or not, with van der Waals interactions being prominent.
CHEMICAL ENGINEERING SCIENCE
(2021)
Article
Chemistry, Physical
D. Nezval, M. Bartosik, J. Mach, V. Svarc, M. Konecny, J. Piastek, O. Spacek, T. Sikola
Summary: This study investigates the adsorption of water on graphene using van der Waals density functional theory calculations. It is found that the p-doping of graphene can be enhanced when ice-like water structures with water molecules oriented towards graphene are present.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Engineering, Chemical
Jingjing Yao, Dong-Sheng Li, Jianbei Qiu, Xuhui Xu, Hui Ying Yang
Summary: Density functional theory was employed to investigate the adsorption mechanism of B(OH)3 and B(OH)4- on different graphene models. The interaction forces between B(OH)3/B(OH)4- and oxygen-containing groups were quantified, highlighting their role in determining the differential adsorption. Hydrogen bonding, van der Waals interaction, and steric effects were found to be the main contributing factors to the adsorption process.
SEPARATION AND PURIFICATION TECHNOLOGY
(2024)
Article
Chemistry, Physical
Alejandro Rivera-Pousa, Jose M. Otero-Mato, Carlos Damian Rodriguez-Fernandez, Kazem Zhour, Hadrian Montes-Campos, Trinidad Mendez-Morales, Luis M. Varela
Summary: This study investigates the adsorption behavior of ionic liquids mixed with metal ions on monolayer graphene using first-principles calculations. The analysis reveals that calcium and magnesium transfer the highest and lowest amount of charge, respectively, and the energy shift of the Dirac cone increases with the degree of charge transfer. The study also observes a stronger interaction of magnesium with the ionic liquid compared to other metal atoms.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Environmental Sciences
S. Muthusaravanan, K. Balasubramani, Rahul Suresh, R. Sankar Ganesh, N. Sivarajasekar, H. Arul, K. Rambabu, G. Bharath, V. E. Sathishkumar, A. P. Murthy, Fawzi Banat
Summary: Graphene oxide nanosheets were successfully prepared and studied as an adsorbent for atrazine removal from simulated wastewater. The adsorption of atrazine onto GO was found to be higher in acidic pH and lower temperature, and Langmuir isotherm was a suitable model for the adsorption process.
ENVIRONMENTAL RESEARCH
(2021)
Article
Chemistry, Physical
Juhee Dewangan, Vikram Mahamiya, Alok Shukla, Brahmananda Chakraborty
Summary: This study investigates the hydrogen storage performance of Li-decorated psi-graphene using density functional theory simulations. The results show that Li atoms strongly bind with psi-graphene, allowing for the binding of multiple hydrogen molecules with suitable binding energy, high gravimetric capacity, and optimal desorption temperature. The Li-decorated psi-graphene demonstrates potential for high-capacity hydrogen storage applications.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2023)
Article
Chemistry, Physical
Michael Fischer
Summary: This study used electronic structure calculations to investigate the adsorption of carbamazepine (CBZ) in eleven all-silica zeolites. It was found that zeolites with one-dimensional channels formed by twelve-membered rings exhibited the highest affinity towards CBZ. The fit of CBZ into the zeolite pores, maximizing dispersion interactions, was identified as the dominant factor determining the interaction strength. The calculations also contributed to the understanding of the atomic-level interaction between functional organic molecules and all-silica zeolites.
Article
Chemistry, Physical
Xia Wang, Wei Gui, Fangli Duan, Xiaojing Mu
Summary: The study shows that adsorbed functional groups can enhance the interaction strength between graphene oxide and iron oxide substrate, with the magnitude of binding energy enhancement depending on the adsorption sites of functional groups. Models with adjacent C atom to the top oxygen atom on the oxide surface exhibit significantly enhanced binding energy, while other models show slightly increased binding energy.
Article
Nanoscience & Nanotechnology
Yaning Wang, Xiang Gao, Kaining Yang, Pingfan Gu, Xin Lu, Shihao Zhang, Yuchen Gao, Naijie Ren, Baojuan Dong, Yuhang Jiang, Kenji Watanabe, Takashi Taniguchi, Jun Kang, Wenkai Lou, Jinhai Mao, Jianpeng Liu, Yu Ye, Zheng Han, Kai Chang, Jing Zhang, Zhidong Zhang
Summary: Interfacing graphene with an antiferromagnetic insulator CrOCl enables the observation of strong interfacial coupling. Using dual gates, we demonstrate an unusual quantum Hall effect in graphene samples in contact with CrOCl, leading to the development of two distinct quantum Hall phases.
NATURE NANOTECHNOLOGY
(2022)
Article
Chemistry, Physical
Bowen Zhu, Kexuan Wang, Haili Gao, Qinhua Wang, Xiaofeng Pan, Mizi Fan
Summary: The interaction between organic molecules and MXene surface depends on the type of functional groups, while the strength of the interaction is determined by the type of surface functional groups and the number of hydrogen bonds. MXene saturated with -OH or -F groups can form strong chemical and hydrogen bonds with organic molecules, leading to strong adsorption energy and charge transfer, while MXene saturated with -F or -O groups mainly exhibits physical interactions, with low adsorption energy and minimal charge transfer.
Article
Chemistry, Physical
Mengen Wang, Jorge Anibal Boscoboinik, Deyu Lu
Summary: The cracking reaction of n-butane molecules on a two-dimensional nanomaterial was studied and compared with bulk zeolite. The activation energy barrier for cracking on the nanomaterial was higher than in bulk zeolite due to the lack of confinement. The effects of different zeolite structures on n-butane adsorption and cracking were also explored, revealing that smaller channel sizes led to weaker adsorption and higher activation energy barriers for terminal C-C cracking.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Physical
Yang Song, Chaoquan Hu, Chang Li, Xuebing Xu
Summary: The butane dehydrogenation at different butane coverages on the Pt(111) surface was investigated using density functional theory (DFT) calculations. It was found that the coverage has a strong influence on the reaction activity but no obvious effect on the reaction pathway. Deeper dehydrogenation and primary occurrence of C-C bond cleavage were observed at lower coverage.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Engineering, Environmental
Ming Lei, Yanchao Zhang, Mengyao Wang, Weijing Yang, Zhengyang Gao
Summary: In this study, the adsorption capability of Ti-doped graphene was investigated for arsenic species As4, As2, and AsH3. Different adsorption behaviors were observed for the three arsenic species, with As4 showing dissociation, As2 forming ionic and covalent bonds, and AsH3 exhibiting weak chemisorption mainly controlled by ionic interactions. The relationship between adsorption activity and electronic structure was explained using the partial d-band center, especially for As2 adsorption on Ti/GS, and Fermi softness was used to describe the adsorption activity of Ti/GS.
CHEMICAL ENGINEERING JOURNAL
(2021)
Article
Materials Science, Multidisciplinary
Marvin Krenz, Uwe Gerstmann, Wolf Gero Schmidt
Summary: Polarons in lithium niobate play a crucial role in optical applications. Ab initio molecular dynamics simulations reveal that even at elevated temperatures, the average formation time of polarons does not exceed 100 femtoseconds.
APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING
(2022)
Article
Chemistry, Multidisciplinary
Fadis F. Murzakhanov, Georgy Vladimirovich Mamin, Sergei Borisovich Orlinskii, Uwe Gerstmann, Wolf Gero Schmidt, Timur Biktagirov, Igor Aharonovich, Andreas Gottscholl, Andreas Sperlich, Vladimir Dyakonov, Victor A. Soltamov
Summary: In this study, we demonstrated the coherent coupling of negatively charged boron vacancies (V-B(-)) with surrounding nuclei in hexagonal boron nitride (hBN), which meets the basic requirements for quantum technology applications. We successfully achieved the readout of the V-B(-) spin coherence using various techniques and showed the characteristics of elongation of coherence time and modulation of Hahn-echo decay. Additionally, the DFT calculation confirmed the confined electron-nuclear coupling in the defective layer.
Article
Chemistry, Multidisciplinary
Isaac Azahel Ruiz Alvarado, Wolf Gero Schmidt
Summary: The interface between water and the In-rich InP(001) surface was studied using density functional theory. It was found that single water molecules preferentially attach to three-fold coordinated surface In atoms. Water dissociation is energetically favorable but hindered by an energy barrier that decreases with increasing water coverage. Water films on InP are stabilized by anchoring to surface-bonded hydroxyl groups and show similar structural properties to ice Ih with increasing thickness.
Article
Physics, Condensed Matter
Luis Joel Glahn, Isaac Azahel Ruiz Alvarado, Sergej Neufeld, Mohammad Amin Zare Pour, Agnieszka Paszuk, David Ostheimer, Sahar Shekarabi, Oleksandr Romanyuk, Dominik Christian Moritz, Jan Philipp Hofmann, Wolfram Jaegermann, Thomas Hannappel, Wolf Gero Schmidt
Summary: Total energy and electronic structure calculations based on density functional theory were performed to determine the atomic structure and electronic properties of clean and hydrogen-adsorbed Al0.5In0.5P(001) surfaces. It was found that most of the stable surfaces obey the electron-counting rule and exhibit surface atom dimerization. The formation of surface metal atomic wires was predicted under specific preparation conditions.
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS
(2022)
Article
Nanoscience & Nanotechnology
Dominik Christian Moritz, Isaac Azahel Ruiz Alvarado, Mohammad Amin Zare Pour, Agnieszka Paszuk, Tilo Friess, Erich Runge, Jan P. Hofmann, Thomas Hannappel, Wolf Gero Schmidt, Wolfram Jaegermann
Summary: Stable InP (001) surfaces have occupied valence bands and empty conduction bands, but experimental results show that the surface Fermi level is slightly below the midgap energy, causing surface band bending. Surface defects on P-rich InP (001) surfaces formed from hydrogen desorption are responsible for this discrepancy. These hydrogen-related defects are stable when water is adsorbed, as long as water does not dissociate. Therefore, water exposure does not affect the surface band bending on a flat InP (001) surface.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Crystallography
Laura Padberg, Viktor Quiring, Adriana Bocchini, Matteo Santandrea, Uwe Gerstmann, Wolf Gero Schmidt, Christine Silberhorn, Christof Eigner
Summary: This study investigates the DC conductivity in potassium titanyl phosphate (KTP) and its isomorphs, and suggests a method to reduce the overall ionic conductivity in KTP. Gray tracking phenomena are observed in KTP, which leads to decreased ionic conductivity and additional optical absorption. A thermal treatment in an oxygen-rich atmosphere can eliminate gray tracking and restore the ionic conductivity and optical transmission. These findings can guide the selection of materials and treatments for specific applications.
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
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
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
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
Nanoscience & Nanotechnology
Dominik Christian Moritz, Isaac Azahel Ruiz Alvarado, Mohammad Amin Zare Pour, Agnieszka Paszuk, Tilo Friess, Erich Runge, Jan P. Hofmann, Thomas Hannappel, Wolf Gero Schmidt, Wolfram Jaegermann
Summary: Based on density functional theory calculations and experimental results, it is shown that surface defects formed on the InP (001) surface lead to band gap states, and these defects are stable for water adsorption, with significant water dissociation expected to occur at steps rather than terraces.
ACS APPLIED MATERIALS & INTERFACES
(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.
