Article
Chemistry, Physical
Jie-Qiong Li, Yan Sun, Jun Cheng
Summary: The interaction between water and TiO2 has significant implications in electrochemistry, geochemistry, and environmental science. However, the spontaneous dissociation of water on a defect-free TiO2 surface is still a subject of debate. In this study, we used density functional theory based molecular dynamics and free energy perturbation methods to investigate aqueous TiO2 interfaces with different low-index stoichiometric anatase surfaces. Our simulations revealed that the water adsorption state is determined by the acid-base chemistry of the Ti2OH+ site on the TiO2 surface. The results also showed that water adsorption is stable on the defect-free (101) surface, while a mixed molecular-dissociative conformation is adopted on both the (001) and (100) surfaces. Furthermore, kinetic analysis demonstrated that water dissociation into a terminal hydroxyl with the assistance of intermediate water molecules is favorable.
JOURNAL OF MATERIALS CHEMISTRY A
(2023)
Article
Chemistry, Inorganic & Nuclear
Tyson N. Dais, Rina Takano, Takayuki Ishida, Paul G. Plieger
Summary: The synthesis and structural characterization of four new heterometallic tetranuclear complexes have been reported. Three complexes have been fully characterized, showing ferromagnetic interactions dominating the ground state, while the fourth complex features a diamagnetic Ba-II ion.
DALTON TRANSACTIONS
(2022)
Article
Chemistry, Multidisciplinary
Ying Zhang, Sheng-Rong He, Ying Yang, Tai-Song Zhang, Ze-Min Zhu, Wenwen Fei, Man-Bo Li
Summary: An amidation strategy has been developed for the precision functionalization of Au-11 nanoclusters based on preorganized nitrogen sites, which does not change the number of gold atoms in the kernel but slightly modifies their arrangement with the introduction of functionality and chirality.This method represents a relatively mild approach for the modification of metal nanoclusters and improves their stability and oxidation barrier.The method developed here has the potential to be a generalizable strategy for the precision functionalization of metal nanoclusters.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Nanoscience & Nanotechnology
Xinlu Liu, Ting Fu, Jianping Liu, Yinglin Wang, Yuwen Jia, Chao Wang, Xiaofei Li, Xintong Zhang, Yichun Liu
Summary: In this study, an efficient surface chemistry optimization of PbS CQDs for photovoltaics was achieved by annealing the CQD solution with concentrated lead halide ligands after conventional solution-phase ligand exchange. This strategy not only minimized CQD polydispersity and decreased aggregation, but also decreased trap-state density, leading to highly efficient solar cells. The research provides meaningful guidance for controlling ligand reactivity and realizing subtly purified CQDs.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Engineering, Chemical
Lin Ding, Mopeng Xiong, Xiaocui Yin, Lili Fang, Lingling Liu, Wei Ren, Fang Deng, Xubiao Luo
Summary: In this study, two approaches based on rhodanine (Rd)-modified UiO-66 were proposed for highly efficient capturing of silver from wastewater. The modified UiO-66-Rdp- m and UiO-66-Rdi- s exhibited significantly higher adsorption capacity than pristine UiO66. The excellent performance of Rd-modified UiO-66 was attributed to the S chelation in the Rd group, providing more effective sites for Ag(I) adsorption and enhancing the adsorption rate and selectivity.
SEPARATION AND PURIFICATION TECHNOLOGY
(2023)
Article
Chemistry, Physical
Ruiyuan Zhang, Jingdan Zhang, Hongjun You, Muhammad Usman Amin, Jian-Feng Li, Jixiang Fang
Summary: Researchers developed a nano-driven and confined catalysis strategy using Au nano-bipyramids as catalysts for plasmon-enhanced catalytic reactions. By utilizing an electric field, reactant molecules were driven into hot spots and confined at catalytic active sites. This strategy resulted in significantly higher rate constants for catalytic reduction reactions compared to references.
Article
Chemistry, Inorganic & Nuclear
Xiao-Xi Li, Shan-Shan Xue, Xiaoyan Lu, Mi Sook Seo, Yong-Min Lee, Won-Suk Kim, Kyung-Bin Cho, Wonwoo Nam
Summary: The chemical properties and reactivities of iron(V)-oxo TAML complexes are influenced by modifications on the Head part of the TAML framework. Experimental results demonstrate that replacing a phenyl group with four methyl groups decreases the reactivity of the complexes, attributed to steric hindrance and the orbital energy gap.
INORGANIC CHEMISTRY
(2021)
Article
Materials Science, Ceramics
Tianyang Dong, Senlin Li, Yang Chen, Yifan Xing, Mingli Yin, Hongbo Du, Yu Jia, Hairong Wang, Lingmin Yu
Summary: The presence of multiple edge sites on 2D nanosheets or nanoplates enhances the gas sensing performance. Manufacturing porous structures with high density of edge sites coupled under UV light has potential in NO2 gas selectivity at room temperature. In this study, active edge sites of 2D SnO2 porous nanoplates were synthesized through a simple hydrothermal process. SnO2-600 2D semicircle nanoplates with small holes on their edges showed high sensitivity and selectivity to NO2 gas under 365 nm UV light at room temperature. Density functional theory calculations confirmed the high gas sensitivity of SnO2 to NO2. These findings provide valuable strategies for the development of selective SnO2-based NO2 sensors at room temperature.
JOURNAL OF SOL-GEL SCIENCE AND TECHNOLOGY
(2023)
Article
Chemistry, Physical
Truong Ba Tai, Jihoon Son, Hyeyoung Shin
Summary: In this study, we theoretically investigated the reaction mechanisms during the atomic layer deposition (ALD) of HfO2 thin film on silicon (Si) surface. We found that controlling the concentration of hydroxyl groups on the surface is crucial for enhancing the activity of the ligand-exchange reactions (LERs) and promoting HfO2-ALD.
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Inorganic & Nuclear
Naushad Ahmed, Kamat Uddin Ansari
Summary: We report a series of near-linear trinuclear complexes with Schiff base ligand, and complex 6(-Dy) exhibits typical single-ion magnet behavior. The magnetization dynamics of the complexes are explained using experimental and computational methods.
DALTON TRANSACTIONS
(2022)
Article
Chemistry, Multidisciplinary
Nicolas Suaud, Aristide Colin, Mohammed Bouammali, Talal Mallah, Nathalie Guihery
Summary: A complete theoretical analysis using both the simple Hückel model and more sophisticated multi-reference calculations has been conducted on a trinuclear Ni(II) complex. The results show that the electronic structure of the non-innocent ligand HHTP3- is independent of both the chemical nature and geometry of the metal ions. Furthermore, a direct correlation between the geometrical and electronic structures of the ligand has been established.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Article
Chemistry, Multidisciplinary
Yukatsu Shichibu, Yuri Ogawa, Mizuho Sugiuchi, Katsuaki Konishi
Summary: Studying the chiroptical properties of ligand-protected gold clusters with intrinsically chiral cores, it was found that surface ligands can slightly twist the gold core to generate intrinsic chirality, contributing to the appearance of the chiroptical response. Calculated CD signals are dependent on the degree of asymmetry, providing a visual understanding of the origin of helical charge movements.
NANOSCALE ADVANCES
(2021)
Article
Biochemistry & Molecular Biology
Yang Su, Roxana E. Iacob, Jing Li, John R. Engen, Timothy A. Springer
Summary: The study investigates the interaction between Integrin alpha 5 beta 1 and fibronectin (Fn), revealing the importance of specific residues and folded domains in this process. The researchers identified binding sites in Fn9 and Fn10 and found conformational changes in the integrin during the interaction. These findings provide valuable insights into the binding mechanism and biological function of alpha 5 beta 1 with Fn.
JOURNAL OF BIOLOGICAL CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Aabid Bashir Ganaie, Khalid Iftikhar
Summary: The synthesis, structural characteristics, and photophysical properties of two lanthanide metal complexes were investigated, and it was found that the theoretical and experimental data were in good agreement.
Article
Chemistry, Inorganic & Nuclear
Vaibhav Bedi, Dipendu Mandal, Zahid Hussain, Shi-Ming Chen, Yile Wu, Zheng-Wang Qu, Stefan Grimme, Douglas W. Stephan
Summary: The reaction of (tBuO(2)CN)(2) with 9-BBN leads to the formation of a bicyclic heterocyclic compound, while its reactions with BF3 or [Et3Si][B(C6F5)(4)] result in the isolation of different compounds. Computational studies reveal that the steric and electronic properties of the Lewis acid are important in the formation of one of the compounds.
DALTON TRANSACTIONS
(2024)
Article
Chemistry, Inorganic & Nuclear
Chisa Itoh, Haruka Yoshino, Taku Kitayama, Wataru Kosaka, Hitoshi Miyasaka
Summary: A new synthetic route for constructing functional paddlewheel diruthenium(II,II) complexes was developed, utilizing Schiff base condensation reactions. The attached Schiff base groups significantly affected the electronic states of the resulting complexes, as revealed by cyclic voltammetry and DFT calculations.
DALTON TRANSACTIONS
(2024)
Article
Chemistry, Inorganic & Nuclear
Danrui Ni, Haozhe Wang, Xianghan Xu, Weiwei Xie, Robert J. Cava
Summary: A layered rhombohedral polymorph of indium(iii) triiodide is synthesized at high pressure and temperature. It has an orange color, which is different from ambient pressure InI3, which has a monoclinic molecular structure and a light-yellow color.
DALTON TRANSACTIONS
(2024)
Review
Chemistry, Inorganic & Nuclear
Juan Carlos Perez-Sanchez, Raquel P. Herrera, M. Concepcion Gimeno
Summary: Gold(II) complexes have been less utilized in catalysis compared to their gold(I) and gold(III) counterparts. However, gold(II) complexes offer potential in homo-coupling and cross-coupling reactions, as they are more easily accessible through simplified oxidation and reduction processes. Gold(II) exhibits characteristics of both soft acid gold(I) and hard acid gold(III). This review explores the unique reactivity and potential applications of gold(II) species, highlighting their significance in catalytic transformations.
DALTON TRANSACTIONS
(2024)
Article
Chemistry, Inorganic & Nuclear
Nighat Yousuf, Yanping Ma, Qaiser Mahmood, Wenjuan Zhang, Yizhou Wang, Hassan Saeed, Wen-Hua Sun
Summary: In this study, a series of structurally rigid cyclooctyl-fused iminopyridine iron complexes were synthesized and used with methylaluminoxane for isoprene polymerization. The extent of steric hindrance of the ligand framework was found to significantly affect catalytic performance, with less hindrance leading to better activity and stability.
DALTON TRANSACTIONS
(2024)
Article
Chemistry, Inorganic & Nuclear
Chenghao Song, Huiwei Du, Menglei Xu, Jie Yang, Xinyu Zhang, Jungan Wang, Yuanfang Zhang, Chengjun Gu, Rui Li, Tao Hong, Jingji Zhang, Jiangying Wang, Yongchun Ye
Summary: This study improves the performance of perovskite solar cells by using a dual-hole transport layer strategy. This strategy enhances the charge transfer efficiency of the transport layer, reduces charge recombination, and improves the quality of the perovskite film layer. Ultimately, the stability of the device is enhanced.
DALTON TRANSACTIONS
(2024)
Article
Chemistry, Inorganic & Nuclear
Mahender Singh, Aakash Yadav, Ranjit Singh, Chullikkattil P. Pradeep
Summary: A new aryl selenonium polyoxometalate hybrid was developed and compared with an aryl sulfonium polyoxometalate hybrid in terms of their photocatalytic properties. It was found that the aryl selenonium hybrid exhibited better catalytic performance, which could be attributed to the larger atomic radii of selenium stabilizing the photogenerated electron-hole pair more efficiently. Additionally, the generation of elemental selenium through cleavage of C-Se bonds during catalysis was observed.
DALTON TRANSACTIONS
(2024)
Article
Chemistry, Inorganic & Nuclear
Yuhan Xie, Boyu Dong, Xuemin Wang, Siyuan Wang, Jinxi Chen, Yongbing Lou
Summary: This study successfully fabricated visible-light-responsive three-dimensional core-shell CoSe2/ZnIn2S4 heterostructures and achieved attractive activity in photocatalytic hydrogen evolution. The presence of CoSe2 improved light absorption and accelerated charge transfer kinetics. The strong interaction between CoSe2 and ZnIn2S4 reduced charge recombination, further enhancing photocatalytic activity for hydrogen evolution.
DALTON TRANSACTIONS
(2024)
Article
Chemistry, Inorganic & Nuclear
Andre L. de O. Batista, Joao Marcos T. Palheta, Mauricio J. Piotrowski, Celso R. C. Rego, Diego Guedes-Sobrinho, Alexandre C. Dias
Summary: This study presents a simulation protocol that provides a solid foundation for exploring two-dimensional materials. Using the TiBr2 2H monolayer as an example, the study reveals its promising properties for optoelectronic and valleytronic applications, including its stability, spin-orbit coupling effects, and optical helicity selection rule.
DALTON TRANSACTIONS
(2024)
Article
Chemistry, Inorganic & Nuclear
Jiang Jiang, Zi-Wei Li, Zhi-Zhuan Zhang, Bin Tan, Zhao-Feng Wu, Xiao-Ying Huang
Summary: In this work, two metal organic frameworks (MOFs) containing {Cu2I2} clusters, Eu-CuI-INA and Sr-K-CuI-INA, were synthesized and characterized. Both materials have a three-dimensional structure with {Cu2I2} clusters coordinated by INA(-) ligands and Eu3+ or Sr2+ ions. The Sr-K-CuI-INA material exhibited sensitive fluorescence sensing behaviors towards cysteine and nitro-bearing molecules, showing potential applications in bio and explosive molecule sensing. This work provides a good reference for designing fluorescent MOF probes containing CuI molecules.
DALTON TRANSACTIONS
(2024)
Article
Chemistry, Inorganic & Nuclear
Zhiya Lin, Jiasheng Wu, Qianwen Ye, Yulong Chen, Hai Jia, Xiaohui Huang, Shaoming Ying
Summary: Na-ion batteries (NIBs) have attracted great interest as a potential technology for grid-scale energy storage due to the wide distribution, low cost, and environmental friendliness of sodium resources. However, their implementation is hindered by low rate capability and cycling stability caused by the large ionic size of Na+. In this study, a three-dimensional nanoarchitectured coral-like CoSe2@N-doped carbon (CL-CoSe2@NC) was synthesized, and it exhibited improved sodium storage properties with better electrode kinetics and a stable SEI film.
DALTON TRANSACTIONS
(2024)
Article
Chemistry, Inorganic & Nuclear
Ya-Qiong Zhang, Yu Zhang, Guoping Zeng, Rong-Zhen Liao, Man Li
Summary: The mechanism and selectivity of CO2 reduction under visible light were investigated using density functional calculations. The results showed that a tetradentate PNNP-type Iridium(III) complex exhibited high activity and selectivity in the reaction.
DALTON TRANSACTIONS
(2024)
Article
Chemistry, Inorganic & Nuclear
Sanyukta Ghosh, Shubhanth Jain, Soumya Ranjan Mishra, Gerda Rogl, Peter Rogl, Ernst Bauer, B. S. Murty, A. Govindaraj, Ramesh Chandra Mallik
Summary: In this study, reduced graphene oxide (rGO) was uniformly dispersed in the In0.5Co4Sb12 bulk material by ultrasonication, which effectively reduced the lattice thermal conductivity and improved the thermoelectric efficiency.
DALTON TRANSACTIONS
(2024)
Article
Chemistry, Inorganic & Nuclear
Mika Takeuchi, Yutaka Amao
Summary: This study developed an effective visible-light driven system for fumaric acid production using renewable resources such as biomass derivatives, providing an alternative to the current petroleum-based synthesis methods.
DALTON TRANSACTIONS
(2024)
Article
Chemistry, Inorganic & Nuclear
Juan Jian, Meiting Wang, Zhuo Wang, Jingwen Meng, Yuqin Yang, Limin Chang
Summary: Developing low-cost and self-supported bifunctional catalysts is crucial for highly efficient water splitting devices. In this study, nano-NiFe2O4 was directly grown onto iron foil surface and Sn4+ was introduced into the NiFe2O4. The resulting Sn-NiFe2O4/IF showed low overpotentials and high current densities during oxygen evolution reaction (OER) and hydrogen evolution reaction (HER), making it a promising catalyst for large-scale hydrogen production.
DALTON TRANSACTIONS
(2024)