Article
Chemistry, Multidisciplinary
Lai-Fan Man, Tsz-Lung Kwong, Wing-Tak Wong, Ka-Fu Yung
Summary: The novel mesoporous Zn/MgO hexagonal-nano-plate catalyst showed high catalytic activity in the base-catalyzed transesterification of Camelina oil, likely due to its high surface area and appropriate mesopore size. The addition of Zn increased the basic sites density of the catalyst, leading to a synergistic interaction that enhanced catalytic activity.
Article
Acoustics
Mohammed Shahidul Islam, Cari Robin Hart, Dominick Casadonte
Summary: This study investigated the sonochemical transesterification of Lesquerella fendleri oil (LFO) using inexpensive solid Lewis acid catalysts. The results showed that AlCl3 was the best catalyst among the LA catalysts tested, and ultrasound increased the reaction rate. The method was found to be fast, green, energy-efficient, sustainable, and industrially applicable for biodiesel production.
ULTRASONICS SONOCHEMISTRY
(2022)
Article
Energy & Fuels
Nuni Widiarti, Hasliza Bahruji, Holilah Holilah, Yatim Lailun Ni'mah, Ratna Ediati, Eko Santoso, Aishah Abdul Jalil, Abdul Hamid, Didik Prasetyoko
Summary: Limestone was converted to high surface area CaO/MgO catalysts using the CHD method, and the addition of surfactant PEG improved the performance of the catalysts. Optimization studies resulted in the highest biodiesel yield, and impregnation with 5% NiO further enhanced the esterification functionality of the catalysts.
BIOMASS CONVERSION AND BIOREFINERY
(2023)
Review
Green & Sustainable Science & Technology
Amany A. Aboulrous, Roozbeh Rafati, Ahmed M. Alsabagh, Amin Sharifi Haddad, Natalie Vanessa Boyou
Summary: Biodiesel-based drilling fluids have attracted attention for their biodegradability, cost-effectiveness, and high flash point. However, challenges such as excessive viscosity and poor stability can be addressed through chemical modification, additives, and blending with other oils. Green oils like synthetic esters, paraffins, and linear alpha olefins are promising mixtures for biodiesels, while nanomaterials may offer solutions for stabilizing water-in-biodiesel emulsion drilling fluids.
JOURNAL OF CLEANER PRODUCTION
(2022)
Article
Engineering, Chemical
Aron Varga, Andrew J. Downard, Vanessa Evoen, Konstantinos P. Giapis, Richard C. Flagan, Sossina M. Haile
Summary: Nanometer-sized particles of CsH2PO4 solid acid electrolyte material were synthesized using electrospray method. The influence of electrospray parameters on particle size was evaluated, and it was found that the detected particle sizes were smaller than the predicted values, which may be attributed to the fission of droplets during deposition.
AEROSOL SCIENCE AND TECHNOLOGY
(2023)
Article
Green & Sustainable Science & Technology
Shaokang Qu, Chao Chen, Mengli Guo, Weiqiang Jiang, Jie Lu, Weiming Yi, Jincheng Ding
Summary: In this study, a PEG/MgO/ZSM-5@Fe3O4 magnetic catalyst was successfully synthesized and applied to the microwave-assisted in-situ transesterification of Spirulina platensis with ethanol. The catalyst showed high efficiency with a biodiesel yield of up to 95.8%. Furthermore, the catalyst demonstrated good recyclability without loss of active components and the produced biodiesel met relevant standards.
JOURNAL OF CLEANER PRODUCTION
(2021)
Article
Chemistry, Multidisciplinary
Wentao Zheng, Xun Kan, Fengqing Liu, Hang Li, Feiyu Song, Guibing Xia, Jing Liu, Fujian Liu
Summary: This study develops efficient and reusable solid base catalysts for the transformation of raw feedstocks into high value-added fine chemicals and biofuels. The researchers design a novel chainmail solid base catalyst by encapsulating KF in ordered mesoporous carbon (OMC). The obtained KF@OMC-x catalysts exhibit large surface areas, narrow pore sizes, and good stability, making them suitable for high-efficient catalysis in various liquid reactions.
ACS SUSTAINABLE CHEMISTRY & ENGINEERING
(2022)
Article
Chemistry, Physical
Valdis Kampars, Ruta Kampare, Aija Krumina
Summary: A method for preparing MgO nanoparticles was developed, and it was found that PEG played an important role in the catalyst synthesis process. The study also showed that the calcination temperature and crystallite size of the catalysts affected the FAME yield.
Article
Green & Sustainable Science & Technology
Bingxin Zhang, Xiaona Wang, Weiqi Tang, Qunhui Wang, Xiaohong Sun, Francesco Ferella, Chuanfu Wu
Summary: In this study, carbon-based solid acids were used as catalysts to synthesize biodiesel through the esterification of soybean saponin-acidified oil (SSAO) with methanol vapor. The optimal conditions for esterification were determined, and the catalyst components were analyzed. The results showed that the conversion of SSAO reached 98.9% under the optimal conditions. The use of methanol vapor esterification effectively reduced the leaching of sulfonic acid groups and the production of sulfonate esters. In addition, activated white clay adsorption reduced the metal ion content in SSAO. Methanol vapor esterification for biodiesel synthesis is more cost-effective compared to liquid methanol esterification.
Article
Thermodynamics
Bingxin Zhang, Ming Gao, Weiqi Tang, Xiaona Wang, Chuanfu Wu, Qunhui Wang
Summary: This study investigated the effects of methanol vapour esterification (MVE) on catalyst activity and reusability. The results showed that MVE achieved a high conversion yield of 98.8%, and the catalyst could be reused up to eight batches with a conversion rate of 83.4%. Compared to liquid methanol esterification (LME), MVE offered a higher turnover frequency and number of catalyst reuses. It also reduced leaching and chemical derivatization of the acidic groups on the catalyst surface, resulting in a lower production cost of methyl oleate.
ENERGY CONVERSION AND MANAGEMENT
(2023)
Article
Chemistry, Physical
Niina Koivikko, Satu Ojala, Tiina Laitinen, Felipe Lopes da Silva, Lauri Hautala, Zouhair El Assal, Mari Honkanen, Minnamari Vippola, Mika Huuhtanen, Marko Huttula, Teuvo Maunula, Riitta L. Keiski
Summary: Silica-titania supported vanadium catalysts were prepared and studied in the oxidative dehydrogenation of sulfur-contaminated methanol. The stability of polymeric vanadia species and total acidity were found to have a connection with better formaldehyde production. The N2-calcined silica-titania catalyst showed the best performance, while easy reducibility of the catalyst led to further oxidation of formaldehyde.
APPLIED CATALYSIS B-ENVIRONMENTAL
(2022)
Article
Engineering, Chemical
Mona A. Naghmash, Sahar A. El-Molla, Hala R. Mahmoud
Summary: This study investigates the chlorinated SnO2 (xClSnO (Ammonia)) as a solid acid catalyst for stearic acid esterification, and compares the effects of different precipitating agents and chlorine ions on the properties of SnO2. Chlorinated SnO2 exhibits higher total acidity and catalytic activity.
ADVANCED POWDER TECHNOLOGY
(2022)
Article
Energy & Fuels
Ke Li, Jie Chen, Xiao-an Nie
Summary: The study shows that glycerol in pre-esterification of waste oil can reduce the acid value to a lower level in one step, and the optimized process conditions obtained through orthogonal experiment can achieve high conversion rate and good environmental protection, making it easier to realize the continuous synthesis of biodiesel from waste oil with high acid.
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, Chemical
Shaojian Hu, Jianhua Zhu, Bencheng Wu, Rui Ma, Xiaohui Li
Summary: This study investigated the synthetic reaction kinetics of high viscosity complex ester, revealing variations in activation energy across different reaction stages. Furthermore, a mutation phenomenon in reaction order from zero to second order was observed.
CHEMICAL ENGINEERING RESEARCH & DESIGN
(2021)
Article
Chemistry, Physical
Andrea Merenda, Samantha A. Orr, Yang Liu, Blanca Hernandez Garcia, Amin Osatiashtiani, Gabriel Morales, Marta Paniagua, Juan A. Melero, Adam F. Lee, Karen Wilson
Summary: In this study, a dual-catalyst bed configuration was developed to achieve efficient conversion of levulinic acid into gamma-Valerolactone (GVL). By utilizing sulfated zirconia (SZ) and ZrO2/SBA-15 as the Bronsted and Lewis acid catalysts, respectively, high conversion and selectivity were achieved in the esterification and hydrogenation reactions. The dual-bed system showed significantly higher productivity compared to the individual catalysts or their physical mixture.
Article
Chemistry, Inorganic & Nuclear
Alice Jane McEllin, Christopher A. Goult, Adrian C. Whitwood, Jason M. Lynam, Duncan W. Bruce
Summary: The C^NC ligand 2,6-bis(2,3-dialkoxyphenyl)pyridine can form dimercury and orthopalladated complexes, both of which can be transmetallated to gold(iii) complexes; the gold complexes can also be formed directly in a Rh(iii)-catalysed process, thus avoiding the use of organomercury intermediates in the synthesis of this important class of compound.
DALTON TRANSACTIONS
(2023)
Article
Physics, Applied
Begona Abad, Kirstin Alberi, Katherine E. Ayers, Sushmee Badhulika, Chunmei Ban, Helene Bea, Fanny Beron, Julie Cairney, Jane P. Chang, Christine Charles, Mariadriana Creatore, Hui Dong, Jia Du, Renate Egan, Karin Everschor-Sitte, Cathy Foley, Anna Fontcuberta i Morral, Myung-Hwa Jung, Hyunjung Kim, Sarah Kurtz, Jieun Lee, Diana C. Leitao, Kristina Lemmer, Amy C. Marschilok, Bogdana Mitu, Bonna K. Newman, Roisin Owens, Anna-Maria Pappa, Youngah Park, Michelle Peckham, Liane M. Rossi, Sang-Hee Shim, Saima Afroz Siddiqui, Ji-Won Son, Sabina Spiga, Sedina Tsikata, Elisa Vianello, Karen Wilson, Hiromi Yuasa, Ilaria Zardo, Iryna Zenyuk, Yanfeng Zhang, Yudi Zhao
Summary: Women have made significant contributions to applied physics research and their involvement is crucial for ongoing progress. The Roadmap on Women in Applied Physics, written by female scientists and engineers, aims to celebrate their achievements, showcase established and early career researchers expanding boundaries in their fields, and increase visibility of women's impact on applied physics research. The topics covered include plasma materials processing and propulsion, super-resolution microscopy, bioelectronics, spintronics, superconducting quantum interference device technology, quantum materials, 2D materials, catalysis and surface science, fuel cells, batteries, photovoltaics, neuromorphic computing and devices, nanophotonics and nanophononics, and nanomagnetism. The intention is to inspire more women to enter these fields and foster inclusivity within the scientific community.
JOURNAL OF PHYSICS D-APPLIED PHYSICS
(2023)
Article
Multidisciplinary Sciences
Mark Isaacs, Julio Garcia-Navarro, Wee-Jun Ong, Pablo Jimenez-Calvo
Summary: Energy security concerns require greener and more sustainable processes, which aligns with the goals of the Paris Agreement. Renewable energies, particularly solar energy, offer a promising alternative to existing infrastructures. Photocatalysis, inspired by natural photosynthesis, shows potential for wide-scale implementation. Overcoming bottlenecks such as efficient reactors, catalysts, and pilot devices is crucial for the advancement of solar-assisted photocatalytic H-2 technology.
Article
Nanoscience & Nanotechnology
Huize Wang, Pablo Jimenez-Calvo, Marco Hepp, Mark Andrew Isaacs, Charles Otieno Ogolla, Ines Below-Lutz, Benjamin Butz, Volker Strauss
Summary: The use of laser carbonization can produce responsive carbon materials for the selective detection of volatile organic compounds. Adding nanoscale zinc oxide precursors significantly increases sensor response and measurable surface area. Surface polarity plays a significant role in the selectivity of the sensors.
ACS APPLIED NANO MATERIALS
(2023)
Article
Chemistry, Physical
Sasha Yang, Binbin Qian, Yuan Wang, Kenji Taira, Qiaoqiao Zhou, Karen Wilson, Adam F. Lee, Lian Zhang
Summary: In this study, the reductive thermal processing of iron oxide catalyst derived from fly ash waste was investigated. The resulting catalyst showed enhanced activity for the ketonization reaction of acetic acid due to the introduction of surface oxygen vacancies and acid-base sites.
APPLIED CATALYSIS B-ENVIRONMENTAL
(2023)
Article
Energy & Fuels
Gabriel Morales, Marta Paniagua, Daniel de la Flor, Maria Sanz, Pedro Leo, Clara Lopez-Aguado, Hector Hernando, Samantha A. Orr, Karen Wilson, Adam F. Lee, Juan A. Melero
Summary: Mesoporous silica-supported Zr-MOF-808 catalysts were synthesized and tested for the aldol condensation of furfural and methyl isobutyl ketone to bio-jet fuel precursors. The addition of Zr-MOF-808 nano-crystals to silica scaffolds resulted in well-dispersed Zr species with strong Lewis acidity. The Zr-MOF-808/silica hybrid materials exhibited higher condensation activity compared to unsupported Zr-MOF-808, and the textural properties of the silica support played a significant role in the catalytic performance.
Article
Chemistry, Inorganic & Nuclear
Jonathan B. Eastwood, L. Anders Hammarback, Thomas J. Burden, Ian P. Clark, Michael Towrie, Alan Robinson, Ian J. S. Fairlamb, Jason M. Lynam
Summary: This study investigated the formation of species following precatalyst activation in Mn-catalyzed C-H bond functionalization reactions. Time-resolved infrared spectroscopy revealed that light-induced CO dissociation leads to the initial formation of solvent complexes, followed by solvent substitution to yield different products depending on the nitrogen-containing substrate used. The differences in behavior may be attributed to the varying affinities of the substrates for manganese.
Article
Chemistry, Multidisciplinary
Joao Otavio Mendes, Andrea Merenda, Karen Wilson, Adam Fraser Lee, Enrico Della Gaspera, Joel van Embden
Summary: The growth of (001) oriented antimony chalcogenide thin films can be controlled by tuning the substrate nanostructure, which is crucial for enhancing the performance of these films.
Review
Chemistry, Physical
Hamidreza Arandiyan, Putla Sudarsanam, Suresh K. Bhargava, Adam F. Lee, Karen Wilson
Summary: Biomass is a renewable energy source that is being increasingly utilized due to concerns about climate change caused by fossil fuel consumption. Waste biomass-derived fuels and chemicals offer a solution to reduce reliance on fossil fuels and achieve "Net Zero 2050 CO2 emissions" with environmental, health, and economic benefits. This review focuses on the use of perovskite oxide catalysts for biomass valorization, discussing their structure-reactivity relationships in various reactions. The study highlights the prospects and challenges for the broader application of perovskite oxide catalysts in biomass valorization.
Article
Chemistry, Multidisciplinary
Mohammed J. Islam, Marta Granollers Mesa, Amin Osatiashtiani, Martin J. Taylor, Mark A. Isaacs, Georgios Kyriakou
Summary: By diluting the Pd content in the alloy, the reaction activity of Cu nanoparticles can be accelerated, leading to increased time for the cascade conversion and higher selectivity towards butanol. Compared to bulk Cu/Al2O3 and Pd/Al2O3 catalysts, the single atom alloy catalysts showed a significant increase in conversion rate. These findings suggest that fine-tuning the dilution of PdCu single atom alloy catalysts can provide cost-effective and sustainable alternatives to traditional monometallic catalysts.
Article
Chemistry, Multidisciplinary
Maria Jerigova, Yevheniia Markushyna, Ivo F. Teixeira, Bolortuya Badamdorj, Mark Isaacs, Daniel Cruz, Iver Lauermann, Miguel Angel Munoz-Marquez, Nadezda V. Tarakina, Nieves Lopez-Salas, Oleksandr Savateev, Pablo Jimenez-Calvo
Summary: By pre-organization of precursors and further co-polymerization, tunable semiconductors can be synthesized through anionic doping. These S-doped/C3N4-based materials demonstrate enhanced optical, electronic, structural, textural, and morphological properties, leading to higher performance in organic benzylamine photooxidation, oxygen evolution, and energy storage.
Article
Chemistry, Multidisciplinary
Sabina Siles-Quesada, Christopher M. A. Parlett, Alexander C. Lamb, Jinesh C. Manayil, Yang Liu, Jim Mensah, Hamidreza Arandiyan, Karen Wilson, Adam F. Lee
Summary: Researchers successfully synthesized an ordered macroporous KIT-6 material with 370nm macropores, a face-centered cubic Ia3d structure, and 5nm mesopore channels. After functionalization, this material allows rapid diffusion and esterification of fatty acids. Compared with traditional mesoporous PrSO3H/KIT-6, the esterification rate of fatty acids increased by 5 times, and it also showed a 33% enhancement compared with ordered macroporous PrSO3H/SBA-15.
MATERIALS TODAY CHEMISTRY
(2023)
Article
Engineering, Environmental
Naif Raja, Gloria M. Monsalve-Bravo, Yusuf Valentino Kaneti, Jim Mensah, Karen Wilson, Adam F. Lee, Muxina Konarova
Summary: Thermal pyrolysis of organic components in municipal solid waste (MSW) offers a scalable route to liquid fuels, but requires deep insight into thermochemistry and kinetics. This study investigates the (catalytic) pyrolysis of a model MSW feedstock using thermogravimetric analysis (TGA) and kinetic modeling. Catalytic pyrolysis is sensitive to the catalyst:feedstock mass ratio, and selecting the appropriate heating rate is crucial for catalyst selection and process optimization.
CHEMICAL ENGINEERING JOURNAL
(2023)
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.
