Article
Chemistry, Inorganic & Nuclear
Qing-Qing Liu, Shan-Shan Liu, Xiao-Fei Liu, Xiao-Jie Xu, Xi-Yan Dong, Hui-Ju Zhang, Shuang-Quan Zang
Summary: Introducing defects into metal-organic frameworks can enhance proton conductivity, which is significant for improving the performance of proton-exchange membrane fuel cells.
INORGANIC CHEMISTRY
(2022)
Article
Nanoscience & Nanotechnology
Laura Ha, Kyung Min Choi, Dong-Pyo Kim
Summary: The study addressed the issues in cell-mediated drug delivery systems by utilizing Janus structure, MOF nanoparticles, and tannic acid. The developed MOF-coated Janus cells successfully eliminated three-dimensional tumor spheroids, showcasing potential applications in drug delivery.
ACS APPLIED MATERIALS & INTERFACES
(2021)
Article
Chemistry, Multidisciplinary
Yuhao Yang, Minghui Tan, Zixuan Ma, Hailun Geng, Qingde Zhang, Yisheng Tan
Summary: Fabricating MOFs with missing linker defects is a common method to enhance catalytic performances, but the stability of the defects should be investigated first. In this study, it was found that 3-phenylpropionaldehyde (3-PPA) could coordinate with the missing linker defects of UiO-66, indicating the instability of the defects. 3-PPA acted as a molecular patch to modify the Rh/UiO-66 catalyst, repairing the open Zr-6 sites and significantly improving aldehyde selectivity (from 50.0% to 89.6%) in 1-hexene hydroformylation.
CHEMICAL COMMUNICATIONS
(2023)
Article
Chemistry, Physical
Jingyun Ye, Matthew Neurock, Donald G. Truhlar
Summary: Catalytic reduction of CO2 is an important part of decarbonization strategies, and this study investigates the effects of missing-linker defects on the hydrogenation of CO2. The presence and number of linker defects significantly impact the catalytic efficiency and side-product formation, and an optimum number of missing linkers is identified.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Biochemical Research Methods
Ghasem Anbiaee, Zahra Khoshbin, Javad Zamanian, Ali Samie, Mohammad Ramezani, Mona Alibolandi, Noor Mohammd Danesh, Seyed Mohammad Taghdisi, Khalil Abnous
Summary: To rapidly and easily determine the detrimental effects of drugs such as cocaine on the human body, the development of sensing methods is highly necessary. We designed a cost-effective fluorescent aptasensor for cocaine detection using the signal enhancement capability of the UiO-66/AuNPs nanocomposite. The aptasensor achieved a linear response range of 0.5 & mu;M-20 & mu;M with a low detection limit of 0.178 & mu;M. This method has substantial benefits for the development of a low-cost and facile tool in medicine and forensic science.
ANALYTICAL BIOCHEMISTRY
(2023)
Article
Plant Sciences
Wenjun Xiao, Shuai Hu, Xiaoxiao Zou, Ruqiong Cai, Rui Liao, Xiaoxia Lin, Ruifeng Yao, Xinhong Guo
Summary: The study identified LecRK-VIII.2 as a specific receptor-like kinase that regulates seed yield in Arabidopsis. The expression of LecRK-VIII.2 affects seed size, silique number, and seed number. It promotes the growth of the rosette, root, and stem by coordinating the source-sink relationship.
Article
Environmental Sciences
Yu Liu, Lijun Liao, Liping Guo, Zhenzi Li, Xuepeng Wang, Decai Yang, Mingtao Wang, Shijie Wang, Wei Zhou
Summary: Developing photocatalytic technologies with high selectivity for pollutant removal is a significant challenge. In this study, a unique popcorn-stick-like nanocomposite was fabricated and exhibited distinguished photocatalytic activity for simultaneous removal of carbon particles and nitrogen dioxide.
ENVIRONMENTAL RESEARCH
(2024)
Article
Chemistry, Physical
Shi-Yu Lu, Jingjing Wang, Xingyue Wang, Wenting Yang, Meng Jin, Luen Xu, Huawei Yang, Xiaoxiao Ge, Changshuai Shang, Yuguang Chao, Lei Zhou, Kun Yin, Qinghua Zhang, Lin Gu, Yang Cao, Haitao Ran, Shaojun Guo, Hui Liu
Summary: This paper reports a new Z-scheme CDs-based PTAs that greatly enhances photothermal conversion efficiency through controlled heterogeneous growth, and demonstrates excellent biocompatibility and tumor elimination effects in the NIR-II biowindow.
Article
Chemistry, Inorganic & Nuclear
Pingping Teng, Ying Liu, Zhongqiao Sun, Hao Meng, Yide Han, Xia Zhang
Summary: The development of binary MOF-on-MOF heterostructures is a hot topic in MOFs chemistry, offering advantages of a closely connected interface for enhanced functionality and broader applications in interface chemistry. In this study, a MOF-on-MOF heterostructure was created by in situ growth of MIL-88B on the outer surface of UiO-66, resulting in a flower-like morphology composed of MIL-88B petals on a tetrahedral UiO-66 core. The MIL-88B@UiO-66 heterostructure exhibited improved adsorption and Fenton-like oxidation abilities, as well as enhanced structural stability in aqueous solution compared to single MIL-88B.
DALTON TRANSACTIONS
(2023)
Article
Chemistry, Multidisciplinary
Renheng Bo, Mahdiar Taheri, Hongjun Chen, Jonathan Bradford, Nunzio Motta, Sachin Surve, Thanh Tran-Phu, Puneet Garg, Takuya Tsuzuki, Paolo Falcaro, Antonio Tricoli
Summary: A facile and flexible approach for microfabrication of complex MOF patterns on large surfaces is reported in this study. It relies on the gas-phase conversion of patterned ceramic nanoparticle sheets to create monolithic MOF objects with arbitrary shapes and thicknesses up to hundreds of micrometers.
ADVANCED FUNCTIONAL MATERIALS
(2022)
Article
Chemistry, Multidisciplinary
Baocan Zhu, Fengyang Zhao, Pingping Hao, Hongguan Yu, Renxia Jiang, Qingyun Liu, Zhenxue Liu
Summary: Scientists have constructed sensing platforms based on nanoenzymes to monitor phosphate ions in water. By preparing MoS2-induced bimetallic-organic framework UiO-66(Fe/Zr) nanoparticles, researchers found that MoS2/UiO-66(Fe/Zr) exhibited higher peroxidase-like activity and Zr4+ specifically recognized Pi. As a result, a fast cost-effective colorimetric sensing platform was established for phosphate detection.
NEW JOURNAL OF CHEMISTRY
(2021)
Article
Green & Sustainable Science & Technology
Y. Zhao, D. Wang, Y. Luan, X. Du
Summary: In this study, a light-propelled nanomotor was designed and fabricated by heterogeneous growth of a metal-organic framework on mesoporous polydopamine. The nanomotor achieved enhanced removal of organic contaminants without additional fuel by using asymmetric thermal gradients generated by the nanobowl structure under near-infrared light irradiation. The nanomotor exhibited high motion speed and adsorption efficiency, suggesting its potential in removing organic contaminants from wastewater.
MATERIALS TODAY SUSTAINABILITY
(2022)
Article
Green & Sustainable Science & Technology
Peng Shi, Xingkang Hu, Ming Duan
Summary: A membrane-like adsorbent was prepared for efficient removal of dye and heavy metal pollutants from water, demonstrating high pollutant removal rate and loading capacity. The adsorption process was well described by pseudo 1st order and pseudo 2nd order kinetic models.
JOURNAL OF CLEANER PRODUCTION
(2021)
Article
Engineering, Chemical
Di Gao, Yaping Zhang, Haiyan Yan, Bozhen Li, Yufeng He, Pengfei Song, Rongmin Wang
Summary: A novel heterojunction photocatalyst, fabricated via a simple method, exhibited remarkable performance for the degradation of lomefloxacin hydrochloride under visible-light irradiation. Characterizations and photoelectrochemical property analysis confirmed its effective photocatalytic activity.
SEPARATION AND PURIFICATION TECHNOLOGY
(2021)
Article
Chemistry, Physical
Lili Ma, Xueting Feng, Fanghui Cai, Chunyu Sun, Hanming Ding
Summary: In this work, a cobalt-doped zirconium-based metal-organic framework, Co-UiO-66, was synthesized and used as a Fenton-like catalyst for the degradation of rhodamine B. The catalyst with 4% cobalt showed the highest degradation efficiency, even higher than when cobalt ions were used as an activator. The high catalytic efficiency of Co-UiO-66 is attributed to its single-atomic dispersion, confinement effect, and strong absorption in the visible light region.
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
(2022)
Article
Chemistry, Physical
Thantip Roongcharoen, Xin Yang, Shuang Han, Luca Sementa, Tejs Vegge, Heine Anton Hansen, Alessandro Fortunelli
Summary: In this study, we computationally investigate the energetics and mechanisms of oxidation of Pt-Mn systems. Our findings demonstrate that Mn has a strong tendency to alloy with Pt, and surface Mn atoms can dissociate O2 and form MnOx surface oxide structures. These surface oxide structures are supported on a metallic framework and create vacancy sites. The vacancies promote the oxidation process and the energy barriers for oxidation steps are typically around 0.9-1.0 eV.
FARADAY DISCUSSIONS
(2023)
Article
Chemistry, Physical
M. Monti, M. Stener, E. Coccia
Summary: In this paper, the authors propose a method for computing the electronic circular dichroism (ECD) spectra of chiral molecules using real-time propagation of the time-dependent Schrodinger equation (TDSE). By coupling TDSE with a given treatment of the electronic structure of the target, the time-dependent induced magnetic moment is used to compute the ECD spectrum from an explicit electric perturbation. The results show that the time-domain ECD spectra accurately reproduce the frequency-domain ones obtained from linear-response theory and agree quantitatively with available experimental data.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Marta Monti, Maria Francisca Matus, Sami Malola, Alessandro Fortunelli, Massimiliano Aschi, Mauro Stener, Hannu Hakkinen
Summary: The water-soluble glutathione-protected [Au-25(GSH)(18)](-1) nanocluster was investigated using molecular dynamics simulations, essential dynamics analysis, and time-dependent density functional theory calculations. Conformational changes, weak interactions, and solvent effects, particularly hydrogen bonds, were found to significantly influence the optical response of the system. The analysis demonstrated the sensitive nature of the electronic circular dichroism to the presence of solvent and the active role of the solvent in forming a chiral solvation shell around the cluster. This work presents a successful strategy for studying chiral interfaces between metal nanoclusters and their environments, with potential applications in chiral electronic interactions with biomolecules.
Article
Chemistry, Physical
Ha-Young Lee, Ted H. Yu, Cheol-Hwan Shin, Alessandro Fortunelli, Sang Gu Ji, Yujin Kim, Tong-Hyun Kang, Byong-June Lee, Boris V. Merinov, William A. Goddard, Chang Hyuck Choi, Jong-Sung Yu
Summary: This study presents a new strategy to produce highly graphitized N-doped carbon materials with excellent conductivity and oxygen reduction activity for polymer electrolyte membrane fuel cells. The durability and stability of the material are greatly improved, surpassing the DOE 2025 targets. The strong interaction between pyrrolic-N and Pt is found to enhance the stability of the Pt catalyst during fuel cell reactions.
APPLIED CATALYSIS B-ENVIRONMENTAL
(2023)
Article
Chemistry, Physical
Saptarshi Ghosh Dastider, Abhishek Ramachandra Panigrahi, Arup Banerjee, Krishna Kanta Haldar, Alessandro Fortunelli, Krishnakanta Mondal
Summary: In this study, density functional theory based methods are used to investigate the structure and stoichiometry of ZnO clusters in the ZnO/Cu/Al2O3 catalyst for methanol synthesis. It is found that the stability of ZnO clusters increases with water concentration, with a morphological transition from planar to 3D configurations. These clusters have weak interaction with CO(2) and water is predicted to block the active center. The Cu(111) surface plays an important role in enhancing CO2 adsorption on the ZnO/Cu(111) systems.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Physical
M. Monti, G. Brancolini, E. Coccia, D. Toffoli, A. Fortunelli, S. Corni, M. Stener, M. Aschi
Summary: The effects of the conformational dynamics of 2-PET protective ligands on the electronic circular dichroism (ECD) of chiral Au-38(SC2H4Ph)(24) clusters are investigated. ECD spectra are calculated using the first principle polTDDFT approach on a series of conformations extracted from MD simulations, and weighted to predict the final spectrum. The results show the importance of considering conformational effects in ECD modeling of chiral nanoclusters.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Physical
Pierpaolo D'Antoni, Marco Medves, Daniele Toffoli, Alessandro Fortunelli, Mauro Stener, Lucas Visscher
Summary: The use of the Resolution of Identity technique in TDDFT simulations has shown promising results in accurately and efficiently predicting the photoabsorption spectra of complex species.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Biochemistry & Molecular Biology
Nicola Domenis, Pablo Grobas Illobre, Margherita Marsili, Mauro Stener, Daniele Toffoli, Emanuele Coccia
Summary: In this study, recently developed real-time descriptors are applied to investigate the time evolution of plasmonic features of pentagonal Ag clusters. The method involves the propagation of the time-dependent Schrodinger equation using a singly excited TDDFT ansatz. Transition contribution maps (TCMs) and induced density are used to characterize the optical response of the clusters when interacting with resonant pulses at different energy levels. The results demonstrate a plasmonic response when a longitudinal pulse is applied and a molecular transition when a transverse pulse is employed, which are confirmed by the induced charge distributions.
Article
Chemistry, Multidisciplinary
M. Monti, E. Scarel, A. Hassanali, M. Stener, S. Marchesan
Summary: This study uncovers the conformational differences that drive self-assembly of dipeptides into distinct outcomes. Through in silico and experimental data, the electronic circular dichroism (ECD) spectra of self-assembling dipeptides were analyzed, revealing the importance of folded or extended conformers in the self-assembly process.
CHEMICAL COMMUNICATIONS
(2023)
Article
Chemistry, Multidisciplinary
Zahra Golsanamlou, Alessandro Fortunelli, Luca Sementa
Summary: This article introduces a new two-dimensional material -- chlorine-doped ultrathin hafnium disulfide (HfS2), which combines the characteristics of a metal and a semiconductor, enabling the realization of FET devices with purely ohmic behavior, high conductivity, and high on/off ratio.
ADVANCED FUNCTIONAL MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Giorgio Conter, Kailu Xiao, Xianqian Wu, William A. Goddard III, Alessandro Fortunelli
Summary: In this study, the mechanical response of super-low density amorphous carbonaceous materials was investigated computationally. It was found that these materials exhibit extremely low shear yield stress, and the analysis of atomistic relaxation mechanisms revealed a collective and cooperative plastic relaxation mode in the form of shear bands within the clumps. These findings provide insights into the plastic deformation modes of carbon aerogels and lay the foundation for developing a predictive multi-scale modeling of their mechanical properties.
Article
Chemistry, Physical
Maddalena D'Amore, Moon Young Yang, Tridip Das, Anna Maria Ferrari, Minho M. Kim, Riccardo Rocca, Mauro Sgroi, Alessandro Fortunelli, William A. Goddard III
Summary: This study develops a reactive analytical force field (ReaxFF) method based on density functional theory (DFT) for investigating Li2S as a protective coating for lithium anode batteries. Through reactive molecular dynamics simulations, the diffusion and conductivity of Li2S crystals are found to be consistent with experimental results, validating the reliability of the model. This method provides a practical tool for studying interfaces during the charging and discharging processes of batteries.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Materials Science, Multidisciplinary
Poonam Kumari, Zahra Golsanamlou, Alexander Smogunov, Luca Sementa, Alessandro Fortunelli
Summary: This article presents a computational study on the electron transport in the NbS2/WSe2 heterostructure, focusing on the effects of electrostatic perturbations. The research reveals that introducing electrostatic defects in the middle of the semiconductor part leads to a substantial decrease in transmission, while properly tuning external electrostatic perturbations at the interface can significantly enhance electron transport.