Article
Chemistry, Inorganic & Nuclear
Tim P. Schlachta, Jonas F. Schlagintweit, Markus R. Anneser, Eva-Maria H. J. Esslinger, Maximilian Muhr, Stefan Haslinger, Fritz E. Kuehn
Summary: In this study, axial MeCN ligands of highly active iron(II) and iron(III) tetra N-heterocyclic carbene (NHC) olefin epoxidation (pre-)catalysts are substituted with t-BuCN and PhCN, resulting in more stable axial ligands against C-H oxidation with similar electrochemical properties. These new complexes pave the way towards more robust catalysts by enhancing the stability against oxidation of the axial ligand, which competes with substrate oxidation.
INORGANICA CHIMICA ACTA
(2021)
Article
Chemistry, Physical
Zsolt Kerekes, Domonkos A. Tasi, Gabor Czako
Summary: We characterized the specific pathways of CN- + CH3Y [Y = F, Cl, Br, and I] reactions and found that C-C bond formation is more favorable than N-C bond formation. Walden inversion pathway has low barriers, while front-side attack and double inversion pathways have high barriers.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Materials Science, Multidisciplinary
Muhammad Zahir Iqbal, Umer Aziz, Rida Zahid, Saikh Mohammad Wabaidur, Zubair Ahmad, Sikandar Aftab
Summary: Metal organic frameworks (MOFs) have demonstrated excellent electrochemical performance as active materials for energy storage applications, with high specific capacity, long-term cyclic stability, excellent energy densities, and rapid charging discharging rates. In this study, lithium and manganese based MOFs were synthesized using a 1, 3, 5 benzenetricarbxylic acid organic linker, and a hybrid device (battery-supercapacitor) was fabricated using manganese-MOF as the working electrode and activated carbon as the counter electrode. The device exhibited a specific capacity of 253 C g^(-1) at 1.0 A g^(-1), cyclic durability of 93% after 3000 GCD cycles, power density of 2560 W kg^(-1), and energy density of 59.92 Wh kg^(-1). Dunn's model was used to analyze the capacitive and diffusive currents, providing insights into the charge transfer mechanism. These impressive electrochemical outcomes highlight the potential of MOFs-based electrode materials for supercapattery applications.
MATERIALS CHEMISTRY AND PHYSICS
(2023)
Article
Engineering, Chemical
Jinping Mu, Aijia Wei, Rui He, Xue Bai, Xiaohui Li, Lihui Zhang, Xi Zhang, Zhenfa Liu, Jing Gao
Summary: This study demonstrated the enhanced electrochemical performance of LiNi0.5Mn1.5O4 through co-doping with Li+ and Br-. LNMO-Br0.02 showed excellent rate capability and over 90% cycling stability at room temperature.
JOURNAL OF THE TAIWAN INSTITUTE OF CHEMICAL ENGINEERS
(2022)
Article
Chemistry, Multidisciplinary
IshfaqAhmad Lone, Ravi Kumar
Summary: This study investigates the influence of bromo substitution on the electrocatalytic alkaline water splitting of copper tetraphenylporphyrin. The bromo substitution strongly affects the electronic environment of the central copper, leading to an increase in electronic density and influencing the catalytic performance. The number of bromine groups has opposite effects on HER and OER performance.
Article
Materials Science, Multidisciplinary
Motaz G. Fayed, Saad G. Mohamed, Yosry F. Barakat, E. E. El-Shereafy, M. M. Rashad
Summary: Spinel Li2Co1-xCuxTi3O8 nanopowders were synthesized via a sol-gel auto-combustion scheme and their physical and chemical properties were characterized through various testing methods. The Li2Co0.75Cu0.25Ti3O8 electrode exhibited good reversible charge-discharge capacity and cycling stability in the lithium-ion battery.
BULLETIN OF MATERIALS SCIENCE
(2022)
Article
Chemistry, Analytical
Angel A. J. Torriero, John F. Boas, Alan M. Bond
Summary: The electrochemical oxidation of the 18-electron half-sandwich organometallic complex was studied in an ionic liquid and dichloromethane, revealing the influence of the ionic liquid on the oxidation mechanism. The reaction products and mechanistic details were characterized using various experimental techniques.
JOURNAL OF ELECTROANALYTICAL CHEMISTRY
(2023)
Article
Chemistry, Physical
Farshid Salimijazi, Jaehwan Kim, Alexa M. Schmitz, Richard Grenville, Andrew Bocarsly, Buz Barstow
Article
Chemistry, Physical
Jessica J. Frick, Guangming Cheng, Satya Kushwaha, Nan Yao, Sigurd Wagner, Andrew B. Bocarsly, Robert J. Cava
JOURNAL OF PHYSICAL CHEMISTRY C
(2020)
Article
Chemistry, Physical
Sungyeon Heo, Kwangdong Roh, Fengyu Zhang, Steven E. Tignor, Andrew B. Bocarsly, Antoine Kahn, Barry P. Rand
Summary: Electrochemical n-doping of halide perovskites is challenging due to limited electrochemical stability. In this study, we report the successful electrochemical n-doping of CsPbBr3 nanocrystal films within stable potential windows. The nanocrystal films show enhanced n-doping properties compared to bulk films, and the n-doped films exhibit Fermi level shifts and increased conductivity and photoluminescence intensity.
ACS ENERGY LETTERS
(2022)
Review
Chemistry, Multidisciplinary
Kailyn Y. Cohen, Rebecca Evans, Stephanie Dulovic, Andrew B. Bocarsly
Summary: The Bocarsly Research Group focuses on developing new electrochemical and photochemical processes for the conversion of CO2 into organic compounds. Their studies on proton-coupled charge transfer mechanisms have shown promising results in producing C1 and carbon-carbon bonded products. The research has significant implications for the synthesis and fuel alternatives to fossil fuels.
ACCOUNTS OF CHEMICAL RESEARCH
(2022)
Article
Chemistry, Multidisciplinary
Steve P. Cronin, Stephanie Dulovic, Josef A. Lawrence, Kai A. Filsinger, Alma Paola Hernandez-Gonzalez, Rebecca Evans, Joseph W. Stiles, Jalah Morris, Istvan Pelczer, Andrew B. Bocarsly
Summary: The modification of a Cr-Ga oxide electrocatalyst through the introduction of nickel generates a high faradaic efficiency in producing 1-butanol. At certain potentials, 3-hydroxybutanal becomes the primary product. Mechanistic studies show that formate is the initial CO2 reduction product and acetaldehyde is the key intermediate.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Inorganic & Nuclear
Kailyn Y. Cohen, Rebecca Evans, Andrew B. Bocarsly
Summary: This study investigates the relationship between the catalytic activity of [Mn(bpy)(CO)(3)Br] and the steric and electronic properties of the aromatic diimine ligand. It is found that as the p-system in the ligand expands, the propensity of the complexes to dimerize photochemically increases. Additionally, the second reduction event becomes more thermodynamically favorable as the p-system expands, approaching the potential of the first reduction event.
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Inorganic & Nuclear
Kailyn Y. Cohen, Delaan G. Nedd, Rebecca Evans, Andrew B. Bocarsly
Summary: Without a photosensitizer, [Mn(bpy)(CO)(3)(CN)] (MnCN) can produce [Mn(bpy)(CO)(3)](-) via photochemical reaction, which is the active species for CO2 reduction. While dissociation of the axial X-ligand upon irradiation of fac-[M(N-N)(CO)(3)X] complexes (M = Mn or Re; N-N = bipyridine (bpy) ligand; X = halogen or pseudohalogen) is well-documented, the axial cyanide ligand remains intact during the irradiation of either [Mn(bpy)(CO)(3)(CN)] or [Mn(mesbpy)(CO)(3)(CN)], MnCN(mesbpy). The formation of [Mn(bpy)(CO)(2)(MeCN)(CN)] (s-MnCN) as the primary product during the irradiation of MnCN is confirmed by infrared and UV-vis spectroscopy. An in-depth analysis of the photochemical mechanism for the formation of [Mn(bpy)(CO)(3)](-) from MnCN is presented. MnCN(mesbpy) is too sterically hindered to undergo the same photochemical mechanism as MnCN, but it shows electrocatalytic activity for CO2 reduction to CO, highlighting an interesting distinction between photochemical and electrochemical charge transfer.
DALTON TRANSACTIONS
(2023)
Article
Chemistry, Inorganic & Nuclear
Kailyn Y. Cohen, Adam Reinhold, Rebecca Evans, Tia S. Lee, Hsin-Ya Kuo, Delaan G. Nedd, Gregory D. Scholes, Andrew B. Bocarsly
Summary: The mechanism of the photochemical reduction of CO2 to CO by [Mn(bpy)(CO)(3)](2) has been investigated. It was found that the reaction occurs at the Mn axial ligation site and leads to the formation of a metal-metal bonded dimeric species. In photolysis experiments, it was observed that the radical species [Mn(bpy)(CO)(3•)] interacts with CO2. Therefore, this species may serve as a photochemical reagent for the conversion of CO2 to CO.
DALTON TRANSACTIONS
(2022)
Article
Chemistry, Physical
Mark E. Wolf, Jonathon E. Vandezande, Henry F. Schaefer
Summary: High-level ab initio computations were conducted on the reactions between substituted isocyanates (RNCO) and water, revealing that different substituents significantly influence the barrier heights. Additional water molecules in the presence of catalyst were shown to lower the barriers significantly. Two-step mechanisms were characterized for the formation of carbamate and imidic acid.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Brian M. Foster, Aubrey R. Paris, Jessica J. Frick, Daniel A. Blasini-Perez, Robert J. Cava, Andrew B. Bocarsly
ACS APPLIED ENERGY MATERIALS
(2020)
Article
Chemistry, Inorganic & Nuclear
Hsin-Ya Kuo, Steven E. Tignor, Tia S. Lee, Danrui Ni, James Eujin Park, Gregory D. Scholes, Andrew B. Bocarsly
DALTON TRANSACTIONS
(2020)
Article
Chemistry, Inorganic & Nuclear
Steven E. Tignor, Travis W. Shaw, Andrew B. Bocarsly
DALTON TRANSACTIONS
(2019)
Meeting Abstract
Chemistry, Multidisciplinary
Danrui Ni, Hsin-Ya Kuo, Robert Cava, Andrew Bocarsly
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2019)
Meeting Abstract
Chemistry, Multidisciplinary
Hsin-Ya Kuo, Tia Lee, Steven Tignor, Gregory Scholes, Andrew Bocarsly
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2019)
Article
Chemistry, Physical
Aubrey R. Paris, Andrew B. Bocarsly
FARADAY DISCUSSIONS
(2019)
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)
