Article
Chemistry, Inorganic & Nuclear
Elias C. J. Giesselmann, Stefan Engel, Weronika Kostusiak, Yuemei Zhang, Petra Herbeck-Engel, Guido Kickelbick, Oliver Janka
Summary: The cubic Laves-phase aluminides REAl2 with RE = Sc, Y, La, Yb and Lu were synthesized using different methods and characterized. They all have the MgCu2 type structure and crystallize in the cubic crystal system with space group Fd3m. Spectroscopic techniques such as Raman and NMR were employed to investigate their properties. The results reveal that these aluminides exhibit only one signal in both Raman and NMR spectra due to the crystal structure. DFT calculations were performed to analyze the charge transfer and bonding situation in these compounds.
DALTON TRANSACTIONS
(2023)
Article
Chemistry, Physical
C. Mendez-Barrientos, F. G. Pena Lecona, J. G. Rodriguez-Zavala
Summary: In this study, the properties and structures of metallofullerenes M@C-2 nu(9)-C-82 (Adamantylidene) (M = La, Y, Sc) were elucidated through theoretical calculations and comparison with experimental data.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2022)
Article
Chemistry, Physical
Rui Wei, Jingwen Hu, Xiuting Chen, Yu Gong
Summary: The oxo-sulfido molybdenum/tungsten difluorides Mo(O)(S)F-2 and W(O)(S)F-2 were prepared in cryogenic matrices via reactions of laser-ablated metal atoms and SOF2. Their structures and bond angles were found to be stable based on infrared spectroscopy and density functional calculations in this study.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Materials Science, Ceramics
R. A. Shishkin, O. G. Reznitskikh, A. Yu Suntsov, V. L. Kozhevnikov
Summary: Lightly doped strontium cerates maintain a stable structure even at high temperatures and have potential as thermal barrier coating materials. The choice of doping element affects the corrosion resistance and stability of the material. Tin-doped derivatives are unstable due to leaching, while doping with large atoms leads to decreased corrosion resistance. SrCe0.95Y0.05O3 stands out due to its small grain size, porosity, optimized thermal expansion, chemical stability, and high hardness.
CERAMICS INTERNATIONAL
(2022)
Article
Chemistry, Physical
Debora da S. M. Fernandes, Aline de F. S. Lago, Sergio S. Thomasi, Matheus P. Freitas
Summary: The rotation of the formyl group in halobenzaldehydes has been studied using high-level DFT calculations and NBO analysis. The most stable isomer is the 4-substituted benzaldehydes due to effective electron resonance and small dipole moment. Non-Lewis and Lewis-type interactions play a significant role in isomeric and conformational energies.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Multidisciplinary
Guohai Deng, Yan Lu, Tony Stueker, Sebastian Riedel
Summary: Pd and Pt atoms react with NF3 to form N-coordination M(NF3) complexes in solid neon and argon matrices. Upon blue LED light irradiation, the M(NF3) complexes isomerize to more stable FNMF2 isomers by experiencing fluorine migration. These products are characterized using infrared absorption spectroscopy and theoretical frequency calculations with isotopic substitutions. The electronic structure analysis shows that the bonding between metal and NF3 involves s donation from NF3's HOMO to the empty metal d(z)(2) orbital and p back-donation from metal d(xz/yz) orbitals to NF3's LUMO, stabilizing the metal-ligand bond and destabilizing the ligand N-F bond. In FNMF2, the FN ligand is doubly bonded to the metal and has imido character.
Article
Chemistry, Physical
Tomoaki Kaneko, Yui Fujihara, Hiroaki Kobayashi, Keitaro Sodeyama
Summary: In this study, the energetics and reconstruction of MgM2O4 (M = Mn, Fe, Co) spinel surfaces were investigated using first-principles calculations. It was found that the stability of MgM2O4 spinels depended on the occupation of rock-salt-like sites by Mg atoms in the topmost layer. The rock salt phase preferentially grew on the spinel surface rather than in the bulk with an increase in the number of Mg atoms, consistent with recent aberration-corrected scanning transmission electron microscopy observations of core-shell growth of the rock-salt phase.
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Multidisciplinary
Thomas J. Burden, Kathryn P. R. Fernandez, Mary Kagoro, Jonathan B. Eastwood, Theo F. N. Tanner, Adrian C. Whitwood, Ian P. Clark, Michael Towrie, Jean-Philippe Krieger, Jason M. Lynam, Ian J. S. Fairlamb
Summary: Mn(I) C-H functionalization of coumarins allows for rapid assembly of polycyclic pyridinium-containing coumarins, utilizing stable organomanganese reagents in both photochemical and thermal reactions. Cyclomanganated intermediates facilitate the characterization of active Mn(I) carbonyl-containing species and provide insight into the reductive elimination pathway. The obtained products can be further decomplexed to form pi-extended hybrid coumarin-pyridinium compounds.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Article
Chemistry, Physical
Samane Gholami, Seyed Mehdi Alavi, Mehran Rezaei
Summary: In this study, a series of Cr2O3 powders modified by different promoters were synthesized and used as catalyst carriers for CO2 methanation. Among them, Mn-promoted Cr2O3 exhibited the best catalytic performance for 20 wt%Ni catalysts. The increase in Mn content up to 15 wt% improved catalytic performance due to enhanced nickel dispersion and catalyst reducibility.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Materials Science, Multidisciplinary
Martin Matas, Michal Prochazka, Jaroslav Vlcek, Jiri Houska
Summary: The study investigates amorphous HfMSiBCN materials through ab initio calculations and magnetron sputtering, aiming to combine high-temperature stability and oxidation resistance with optimized mechanical, optical, and electrical properties. The results show that the properties of HfMSiBCN materials are influenced by the choice and fraction of M, with advantages in high electrical conductivity and hardness for potential applications in high-temperature coating design.
Article
Chemistry, Multidisciplinary
Shuai Jiang, Huijun Zheng, Wenhui Yan, Tiantong Wang, Chong Wang, Ya Zhao, Hua Xie, Gang Li, Xiucheng Zheng, Hongjun Fan, Ling Jiang
Summary: Spectroscopic study of water splitting by neutral metal clusters provides important insights into the microscopic mechanism of catalytic processes. This study presents a size-specific infrared spectroscopic investigation of the reactions between neutral group 3 metals and water molecules. The experimental and theoretical results demonstrate that water splitting by neutral group 3 metals is both thermodynamically exothermic and kinetically facile in the gas phase, which has significant implications for understanding the structure-reactivity relationship of catalysts.
CHINESE CHEMICAL LETTERS
(2023)
Review
Chemistry, Multidisciplinary
Els Peeters, Cameron Mackie, Alessandra Candian, Alexander G. G. M. Tielens
Summary: Polycyclic aromatic hydrocarbon molecules (PAHs) are abundant in the Universe and have significant impacts on the physical and chemical processes in space. Despite the inability to identify individual PAH molecules, collaborative efforts among astronomers, physicists, and chemists have provided constraints on the characteristics of the cosmic PAH family.
ACCOUNTS OF CHEMICAL RESEARCH
(2021)
Article
Chemistry, Inorganic & Nuclear
S. Kabadou, J. Horcheni, F. Mselmi, A. Kabadou, E. Dhahri, L. Bessais
Summary: The polycrystalline ZrTe3O8:2%Er, 3%Mn material was prepared using solid-state reaction technique, and it exhibited a cubic phase structure with two types of polyhedrons. The Raman spectrum revealed the asymmetric stretching vibration of the Te-O-2-Zr bridges, and the magnetic results showed weak ferromagnetic behavior at low temperature. Additionally, the ZrTe3O8:2%Er, 3%Mn material showed significant emission in the visible and near-infrared range when excited at 490 nm, making it suitable for W-LED applications.
INORGANIC CHEMISTRY COMMUNICATIONS
(2022)
Article
Astronomy & Astrophysics
Shuo Zhang, Hua-Wei Zhang, Georges Comte, Derek Homeier, Rui Wang, Neda Hejazi, Yin-Bi Li, A-Li Luo
Summary: In this study, we examine the parameter degeneracy of M subdwarf spectra at low resolution by analyzing a large number of spectral features in the 0.6-2.5 μm wavelength range. Using narrowband indices, we quantify the band strength and illustrate how different atmospheric parameters affect each spectral feature based on the trends of BT-Settl model sequences. We also propose a four-step process to determine the parameters sequentially, breaking the degeneracy effect with specific spectral features at each step. Additionally, we investigate the feasibility of each spectroscopic diagnostic with different spectral quality, finding that the results are resolution-independent down to R similar to 200.
ASTROPHYSICAL JOURNAL
(2023)
Article
Chemistry, Inorganic & Nuclear
Xue-Lian Jiang, Cong-Qiao Xu, Jun-Bo Lu, Chang-Su Cao, Hubert Schmidbaur, W. H. Eugen Schwarz, Jun Li
Summary: The structural and electronic properties of 24 trioxide halide molecules of the manganese group have been studied, with some species demonstrating unique electron correlation characteristics. Heavy elements exhibit unconventional behavior due to dominant spin-orbit coupling, rendering traditional spin orbital descriptions inadequate.
INORGANIC CHEMISTRY
(2021)
Article
Chemistry, Physical
Zhan-Kuo Guo, Han-Qing Chen, Hui-Lin Jiang, Bao-Xia Dong, Yun-Lei Teng
Summary: This study demonstrates that CO2 captured by CaO can be selectively converted to CH4 through Ni- and hydrogen-assisted calcium looping processes, providing an efficient solution to alleviate greenhouse effect and energy shortage.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Physical
Guoqiang Yuan, Yang-Yi Liu, Jun Xia, Yichun Su, Wenxian Wei, YinBo Zhu, Yang An, HengAn Wu, Qiang Xu, Huan Pang
Summary: In this study, zeolitic imidazolate framework-8 (ZIF-8) was grown uniformly on Cu nanosheets, and carbon-coated CuZn alloy nanosheets were prepared by calcination under H-2/Ar atmosphere. The CuZn@C nanosheets acted as zincophilic sites to uniformly absorb Zn ions and inhibit the formation of Zn dendrites. They also prevented the direct contact between zinc anode and electrolyte, preventing side reactions. The CuZn@C nanosheets exhibited excellent zinc plating/exfoliation performance and long cycle life.
Article
Chemistry, Physical
Xinran Li, Yipei Li, Changli Wang, Huaiguo Xue, Huan Pang, Qiang Xu
Summary: Reasonably engineering the hierarchical architectures and the electronic structures of Cu-based materials can improve their performance as oxygen evolution reaction (OER) electrocatalysts. In this study, octahedral HKUST-1 was grown on Cu nanorod supported N-doped carbon microplates, while an active layer of Cu(OH)(2) formed on the surface of the original conductive Cu nanorods. The octahedral HKUST-1 greatly improved porosity and increased available active sites, leading to enhanced OER performance.
Editorial Material
Chemistry, Multidisciplinary
Fayan Li, Xin Xiao, Qiang Xu
Summary: In this study, the researchers constructed microporous, stable interlocking structures using the asymmetry of the building units, which showed high efficiency in separating C2H2 from CO2 at ambient temperature.
Article
Multidisciplinary Sciences
Changsheng Cao, Shenghua Zhou, Shouwei Zuo, Huabin Zhang, Bo Chen, Junheng Huang, Xin-Tao Wu, Qiang Xu, Qi-Long Zhu
Summary: A novel Si-doped Fe-based single-atom catalyst (Fe-N-C-Si) with exceptional electrocatalytic performance for CO2-to-CO conversion has been successfully prepared. The Fe-N-C-Si catalyst exhibits high current density (> 350.0 mA cm(-2)) and Faradaic efficiency (FE) close to 100% at overpotentials of less than 400 mV, surpassing previously reported Fe-based SACs. Moreover, when used as the cathode in a rechargeable Zn-CO2 battery, Fe-N-C-Si demonstrates outstanding power density, cycling stability, and FE (> 90%) for CO production.
Review
Chemistry, Inorganic & Nuclear
Zhen-Yu Chen, Ning-Yu Huang, Qiang Xu
Summary: Metal halide perovskites (MHPs) have shown great potential as a new generation of photocatalysts due to their tunable band gap, wide visible light absorption range, and fast carrier transfer. However, their poor stability under water, oxygen, and high temperatures, as well as the recombination of photogenerated charges and weak oxidation activity, pose challenges for their development.
COORDINATION CHEMISTRY REVIEWS
(2023)
Review
Chemistry, Inorganic & Nuclear
Chunyan Shang, Xin Xiao, Qiang Xu
Summary: This study systematically investigates the electronic structure and atomic construction strategies of perovskite-type oxide nanocrystals for high-performance oxygen evolution reaction (OER) catalysis. The relationship between the coordination environment, electronic structure, and catalytic activity of catalysts is established. This work provides a comprehensive understanding and updated information on the design of perovskite-type oxide nanocrystals with well-confined electronic properties for electrocatalysis.
COORDINATION CHEMISTRY REVIEWS
(2023)
Article
Chemistry, Physical
Yifan Xu, Ruo Zhao, Lei Gao, Tingsong Gao, Wenjuan Wang, Juncao Bian, Songbai Han, Jinlong Zhu, Qiang Xu, Yusheng Zhao
Summary: In this work, a three-dimensional fibrous membrane with ion selectivity was used as a functional filler for the in situ formed solid polymer electrolyte (SPE). The obtained SPE has high stability due to its high polymerization degree and exhibits both high polymerization degree and ionic conductivity, enabling uniform Li deposition and long-term cycling performance.
Article
Materials Science, Multidisciplinary
Lianli Zou, Yong-Sheng Wei, Qiuju Wang, Zheng Liu, Qiang Xu, Susumu Kitagawa
Summary: By phosphidation of metal-organic framework (MOF) nanofiber (NF) composites, bifunctional cobalt phosphide NFs (CoP NFs) were successfully fabricated and used as electrocatalysts for water splitting, showing a large catalytic surface area. A series of 1D nanostructures including Co3O4 NFs and carbon NFs immobilized with CoP or Co nanoparticles were also synthesized and investigated. The catalytic performances of CoP NFs could be improved by modulating Cu-related species, and the Cu-doped CoP NFs showed comparable performance to commercial noble-metal catalysts for both oxygen and hydrogen evolutions.
SCIENCE CHINA-MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Meng Du, Xinran Li, Huan Pang, Qiang Xu
Summary: The development of clean sustainable energy conversion technologies to address energy shortage and environmental pollution has gained widespread attention. High-performance electrocatalysts are essential for improving the rate and selectivity of key chemical reactions in these technologies. Alloys have become a research hotspot in electrocatalysis due to their higher catalytic activity, stability, and selectivity compared to single-metal catalysts. This review first introduces the design strategies for alloy electrocatalysts, focusing on achieving optimal performance through composition regulation, size optimization, and morphology control. Subsequently, a comprehensive overview of the electrocatalytic applications of binary, ternary, quaternary, and high-entropy alloys in different types of electrochemical energy conversion processes is provided. Finally, the challenges and future outlook for the rational design of advanced alloy electrocatalysts are presented.
Review
Chemistry, Multidisciplinary
Qichen Wang, Shubham Kaushik, Xin Xiao, Qiang Xu
Summary: Sustainable zinc-air batteries show great potential for large-scale applications due to their safety, high energy density, wide temperature range, and environmental friendliness. This review systematically summarizes the challenges and strategies for improving energy efficiency and lifespan, as well as the characteristics and design principles of oxygen electrocatalysts, electrolytes, and zinc anodes. It also highlights advances in in situ/operando characterization to provide insights into the reaction mechanism and dynamic evolution. This comprehensive review aims to shed light on the future research of sustainable ZABs.
CHEMICAL SOCIETY REVIEWS
(2023)
Article
Chemistry, Physical
Hao Pan, Xiao-Li Wang, Fayan Li, Qiang Xu
Summary: This study proposes a facile one-stone-two-birds strategy by constructing a phytic acid cross-linked metal ion (M-PA) network film on the surface of 2D Zn/Co ZIF-L, followed by an annealing procedure, to achieve dual-regulation on geometric and electronic structures of MOF-derived catalysts. The resultant Co2P@NPC catalyst exhibits high bifunctional activity towards oxygen reduction and oxygen evolution reactions, and demonstrates promising power density and long cycling stability when assembled in a quasi-solid-state ZAB.
JOURNAL OF MATERIALS CHEMISTRY A
(2023)
Article
Chemistry, Physical
Hongwen Liu, Chih-Yao Chen, Jialong Jiang, Runhao Zhang, Lianli Zou, Yong-Sheng Wei, Peng Cheng, Qiang Xu, Wei Shi
Summary: In this study, manganese oxide nanocrystals embedded in a spindle carbon matrix (MnO@C) synthesized from a metal-organic framework were used as a cathode for rechargeable aqueous zinc batteries (RAZBs). The uniform distribution of MnO in the carbonized matrix and the use of molten hydrate electrolyte allowed for a discharge voltage plateau of approximately 1.60V and a high reversible capacity of 106mAh g(-1) after 200 cycles. This research proposes an affordable approach for large-scale energy storage with RAZBs.
Article
Nanoscience & Nanotechnology
Xiao Lu, Congyan Liu, Xin Xiao, Thien S. Nguyen, Zhiling Xiang, Chunhui Chen, Songlin Cui, Cafer. T. Yavuz, Qiang Xu, Bo Liu
Summary: This study reports the first finding of ammonia molecules coordinating with cobalt(III) to regulate the interaction between ammonia and carbon dioxide, achieving carbon dioxide capture under near-ambient conditions through electrostatic interactions rather than chemical reactions.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Review
Chemistry, Multidisciplinary
Ning-Yu Huang, Yu-Tao Zheng, Di Chen, Zhen-Yu Chen, Chao-Zhu Huang, Qiang Xu
Summary: Photocatalytic organic reactions, using solar energy to produce high value-added organic chemicals, have attracted increasing attention as a sustainable approach to address the global energy crisis and environmental issues. Reticular framework materials, including metal-organic frameworks (MOFs) and covalent organic frameworks (COFs), are considered promising candidates for photocatalysis due to their desirable properties. However, their applications in photocatalytic organic transformations are still in the initial stage, making a comprehensive review necessary.
CHEMICAL SOCIETY REVIEWS
(2023)