Article
Chemistry, Physical
Sadananda Kumbhakar, Parth Gupta, Bishnubasu Giri, Arabinda Muley, Kalai Selvan Karumban, Ashish Misra, Somnath Maji
Summary: In this study, the pentadentate electron-rich MePBITA ligand allowed the isolation of two redox states of nitrosyls, which were fully characterized through different analytical and spectroscopic techniques. The photorelease and cytotoxicity of photoactivated metal nitrosyls in cancer cell lines were investigated, showing potential therapeutic applications in cancer treatment.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Inorganic & Nuclear
Carlos D. S. da Silva, Kleber Q. Ferreira, Cassio S. Meira, Milena B. P. Soares, Raiana dos Anjos Moraes, Fenix Alexandra Araujo, Darizy Flavia Silva, Denise S. de Sa
Summary: This study characterized the synthesized complexes and found their ability to induce vasorelaxation in biological systems. The compounds showed no cytotoxic activity but exerted their effect through the production of nitric oxide.
DALTON TRANSACTIONS
(2023)
Review
Food Science & Technology
Yanan Tian, Xiaojing Tian, Teng Li, Wenhang Wang
Summary: Microbial biofilm poses a challenging problem in the food industry due to its resistance to removal and antibiotics. Nitric oxide (NO) shows potential in disrupting biofilms, but its short half-life has led to the development of more stable NO donors. This review discusses the hazards and formation of biofilms, the characteristics and inhibitory effects of NO donors, and mechanisms of NO resistance to biofilms. The review also highlights future prospects and limitations of NO donors in the food industry.
CRITICAL REVIEWS IN FOOD SCIENCE AND NUTRITION
(2023)
Article
Chemistry, Physical
Zhe Yan, Linxia Cui, Zhe Pang, Ke Shi, Mingyuan Zhang, Jiuwen Guo, Rui Gao, Haigang Hao
Summary: Selective hydrogenation of 1,3-butadiene to butene can be achieved using single-atom catalysts Doped on two-dimensional material carriers. Compared to traditional noble metal catalysts, these single-atom catalysts exhibit lower energy barriers and better selectivity for 1-butene. Among the studied catalysts, Ni1/GR and Ni1/BN single-atom catalysts show the best performance in terms of adsorption energies, hydrogenation energy barriers, and 1-butene desorption energy.
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Applied
Ji Liu, Yuan-Gu Xia, Yang-Wen Wu, Xin-Yue Zhou, Bin Hu, Qiang Lu
Summary: Reburning is an effective method for the clean and efficient utilization of biomass with low NOx emissions. The presence of potassium (K) in biomass affects the reaction between NOx and char nitrogen, thereby influencing the removal efficiency of NOx. This study investigated the effects of K on heterogenous NO-char(N) reactions using density functional theory (DFT) and calculated the rate constants for these reactions. The results showed that the presence of K facilitated the heterogeneous reduction of NO and inhibited the migration of char(N), leading to changes in the reaction path. This research provides theoretical guidance for controlling NOx emissions during biomass reburning.
FUEL PROCESSING TECHNOLOGY
(2023)
Article
Chemistry, Physical
Ying Xin, Lu Cheng, Yanan Lv, Junxiu Jia, Dongxu Han, Nana Zhang, Jin Wang, Zhaoliang Zhang, Xiao-Ming Cao
Summary: This study investigates the effect of different exposed crystal facets on the catalytic performance of Mn2O3 for NO oxidation by constructing rod- and particle-like Mn2O3 nanocrystals. The results show that different crystal structures lead to diverse catalytic behaviors of Mn2O3, especially in terms of poisoning resistance. Additionally, this work provides valuable design principles for future studies to improve other metal oxide catalysts.
Article
Energy & Fuels
Ziyang Xu, Chunbo Wang, Shuang Yue
Summary: In this study, the catalytic effect of potassium (K) on the heterogeneous reduction of NO over a char surface was investigated using quantum chemistry calculations. The adsorption performance and reaction pathways were determined using density functional theory, both before and after potassium decoration. The results showed that K can enhance the adsorption of NO molecules on the char surface and decrease the reaction energy barriers, indicating its promotion of the chemical reaction. Four reaction pathways were identified, and the thermodynamic and kinetic analysis revealed that the addition of K increased the reaction equilibrium constants and reaction rate constants, respectively. These findings suggest that K can significantly promote the NO heterogeneous reduction by char.
Article
Chemistry, Multidisciplinary
Long Chen, Jiancheng Yang, Mingkai Zhang, Mengkai Gao, Jiachun Su, Yuan Huang, Zhikun Zhang, Zhuozhi Wang, Lianfei Xu, Boxiong Shen
Summary: The effects of Na and K atoms on the adsorption of NO on hydroxyl-containing char were investigated, and it was found that the adsorption stability was greater for sites close to the hydroxyl group. The participation of Na/K can increase the adsorption energy, especially for saturated char with NO.
Article
Engineering, Environmental
Lina Sun, Ping Ning, Xiaomin Zhao, Xin Song, Kai Li, Chi Wang, Xin Sun, Lijuan Jia
Summary: The study found that the CuO surface plays a crucial role in the competitive adsorption and reaction mechanism for SO2, NO, and Hg-0 removal. Different surfaces have different adsorption preferences and optimal reaction temperatures. Additionally, the CuO surface can promote oxidation and reduction reactions, playing an important role in catalytic removal of gas pollutants.
CHEMICAL ENGINEERING JOURNAL
(2021)
Article
Energy & Fuels
Yanan Tang, Jinlei Shi, Weiguang Chen, Yi Li, Hao Tian, Yingqi Cui, Zhiwen Wang, Zhen Feng, Xianqi Dai
Summary: This study investigates the adsorption properties and catalytic mechanisms of single-atom transition metal catalysts anchored on H4,4,4- graphyne substrates. The results reveal the differences in reaction rates and mechanisms for NO and CO oxidations on different substrates.
Article
Chemistry, Physical
Hongjiang Ren, Gang Zhu, Jiangtao Li, Juxiang Yang
Summary: Ab initio quantum chemistry calculations were used to investigate the degradation reaction mechanism of sevoflurane radical in the presence of NO. Three pathways and six reaction steps were found, with Reaction 3 and Reaction 6 being the rate-determining steps leading to the formation of (CF3)(2)CHOC(O)F and (CF3)(2)CO/HCOF, respectively.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2022)
Article
Chemistry, Physical
Na Wang, Changfei Ye, Huidong Xie, Lei Wang, Bin Zheng, Yingying He, Chang Yang, Jinhong Zhou, Chengmin Ge
Summary: The high-temperature SCR catalyst La2O3-CeO2/TiO2 was prepared by an impregnation method. The Ce10La2 catalyst showed the best catalytic activity and aging resistance. The introduction of La2O3 increased the specific surface area, dispersion of CeO2, and number of strong acid sites, improving catalytic activity.
CATALYSIS SCIENCE & TECHNOLOGY
(2021)
Article
Chemistry, Physical
Wataru Ota, Yasuro Kojima, Saburo Hosokawa, Kentaro Teramura, Tsunehiro Tanaka, Tohru Sato
Summary: The study investigates the role of catalyst support and regioselectivity of molecular adsorption on a Cu/gamma-alumina catalyst for NO reduction. Computational models of the gamma-alumina surface were constructed using the SSHT method, and VCD was employed to elucidate the regioselectivity of Cu adsorption on gamma-alumina and NO adsorption on Cu/gamma-alumina. The study found that highly dispersed Cu atoms are loaded on Lewis-basic O atoms in tetrahedral sites of the gamma-alumina surface, and the gamma-alumina support raises the frontier orbital of the Cu catalyst, facilitating electron back-donation to NO reduction.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
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)