Article
Energy & Fuels
Wonmi Lee, Anastasiia Konovalova, Ekaterina Tsoy, Gyunho Park, Dirk Henkensmeier, Yongchai Kwon
Summary: In this study, the performance of an alkaline aqueous organic redox flow battery (AORFB) was enhanced by replacing the commercial Nafion membrane with a new crosslinked sulfonated polyphenylsulfone (crosslinked-SES) membrane. The optimized crosslinked-SES membrane showed better mechanical stability and ionic conductivity compared to Nafion 211, with lower cost. The AORFB using crosslinked-SES24 exhibited stable coulombic, voltage, and energy efficiencies, with a low capacity loss rate.
INTERNATIONAL JOURNAL OF ENERGY RESEARCH
(2022)
Article
Chemistry, Multidisciplinary
Mengqi Gao, Manohar Salla, Yuxi Song, Qing Wang
Summary: This study presents a molecular engineering strategy for AORFBs, in which a pair of anionic organic molecules are used as anode and cathode materials, showing excellent electrochemical stability and cycling stability. Under near-neutral conditions, the flow cell exhibits high voltage and peak power density.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Chemistry, Multidisciplinary
Wonmi Lee, Gyunho Park, Daniel Schroeder, Yongchai Kwon
Summary: Carbon felt doped with titanium oxide and ketjen black (TiO2/KB-CF) is used as a negative electrode to improve the redox reactivity and performance of aqueous organic redox flow batteries. The hydrophilic and conductive properties of the TiO2/KB catalyst contribute to the enhanced reaction and reversibility of napthoquinone, resulting in reduced charge transfer resistance of the electrode. The AORFB tests using TiO2/KB-CF show increased energy efficiency and low capacity loss rate.
KOREAN JOURNAL OF CHEMICAL ENGINEERING
(2022)
Article
Chemistry, Physical
Anja Knorrscheidt, Jordi Soler, Nicole Huenecke, Pascal Puellmann, Marc Garcia-Borras, Martin J. Weissenborn
Summary: The study successfully improved the oxyfunctionalization activity of MthUPO through protein engineering, resulting in variants with high chemo- and regioselectivities. By reshaping the active site, the catalytic efficiency for model substrates was increased. This research represents a step towards the use of UPOs in biocatalytic synthetic pathways of industrial interest.
Editorial Material
Chemistry, Physical
Wanhai Zhou, Shixiang Ding, Dongyuan Zhao, Dongliang Chao
Summary: Despite limited energy density, metal anodes in aqueous batteries offer prospectively high energy. However, challenges such as dendrite formation, corrosion, and hydrogen evolution reaction impede the development of current metal anodes. Recent research on Sn-based aqueous batteries has shown promising reversibility and durability, offering a new paradigm for high-energy aqueous batteries.
Article
Engineering, Environmental
Donghan Xu, Cuijuan Zhang, Yongdan Li
Summary: Nonaqueous redox flow batteries can achieve high energy density by utilizing N-substituted naphthalimides as stable anolyte materials with enhanced solubility through ionic modification strategy.
CHEMICAL ENGINEERING JOURNAL
(2022)
Article
Chemistry, Physical
Xiaowei Wang, Wei Tang, Kian Ping Loh
Summary: By molecular engineering of aqueous irreversible triphenylamine (TPA), a reversible two-electron transfer system based on an enol/keto redox couple with high kinetic rate constant was obtained. This system can achieve high working voltage and good cycling performance in aqueous RFBs.
ACS APPLIED ENERGY MATERIALS
(2021)
Article
Chemistry, Physical
Hui Chen, Zhihui Niu, Jing Ye, Changkun Zhang, Xiaohong Zhang, Yu Zhao
Summary: Nonaqueous redox flow batteries (NARFBs) hold promise as electrochemical energy storage systems, but the limited solubility of redox-active materials like ferrocene derivatives in nonaqueous phase needs to be addressed. The study introduces a multicore ferrocene derivative, DFDE, with tailored ether chain and multiple ferrocene cores, showing high solubility and improved redox potential compared to pristine ferrocene, enhancing energy density of NARFBs. Electrochemical characterizations reveal DFDE undergoes highly reversible redox reactions with fast electron-transfer rate, leading to stable cycling performance in a cell paired with N-butyl-phthalimide (BuPh).
ACS APPLIED ENERGY MATERIALS
(2021)
Review
Chemistry, Multidisciplinary
Zhizhang Yuan, Xianfeng Li
Summary: Energy storage technologies are essential for constructing new electric power systems and achieving carbon neutrality. Alkaline zinc-based flow batteries show great potential for stationary energy storage applications due to their high safety, cell voltage, and low cost. However, there are still challenges and bottlenecks to be addressed in their development, which requires advanced materials and battery configurations.
SCIENCE CHINA-CHEMISTRY
(2022)
Article
Chemistry, Physical
Chong Zhu, Liang Luo, Lijin Yan, Jiangyu Hao, Youcun Bai, Bin Xiang, Yang Zhou, Lei Guo
Summary: This manuscript proposes an introduced ionic liquids-ethylene glycol-KOH electrolyte system. Theoretical calculations and experiments demonstrate that ionic liquids with stronger hydrophobicity exhibit better corrosion inhibition due to their spontaneous adsorption behavior and water molecule segregation. The imidazole ring cations play a major role in this process. The electrolyte system reconstructs the Al/electrolyte interface, significantly reducing the self-corrosion rate and promoting the uniform dissolution of the Al anode. The proposed electrolyte system shows great potential as an alternative in terms of maintaining Al-6061 anode activity and low corrosion rate levels.
JOURNAL OF ALLOYS AND COMPOUNDS
(2023)
Article
Chemistry, Physical
C. Liu, X. Chi, J. Huang, Y. Liu
Summary: This study demonstrates a record high voltage for rechargeable alkaline Zn-MnO4- battery achieved by a high reversible redox pair of MnO4-/MnO42-, showing excellent cycling stability. The redox reaction of MnO4-/MnO42- exhibits high reversibility and is further applied to a flow battery prototype with stable cycling performance.
MATERIALS TODAY ENERGY
(2021)
Article
Chemistry, Physical
S. Guiheneuf, T. Godet-Bar, J. -M. Fontmorin, C. Jourdin, D. Floner, F. Geneste
Summary: This study evaluates the application of 2,3-dihydroxylated anthraquinone in a redox flow battery for the first time. The compound demonstrates good solubility in alkaline media and suitable potential, leading to high battery performance and chemical stability. This research provides new perspectives for the development of new active materials.
JOURNAL OF POWER SOURCES
(2022)
Article
Engineering, Environmental
Ziqi Chen, Wentao Yu, Yongfu Liu, Yikai Zeng, Qijiao He, Peng Tan, Meng Ni
Summary: The study established a mathematical model for the charge/discharge behaviors of zinc-iron flow batteries, and after validating with experimental data, numerical analysis was conducted to optimize the battery performance. It was found that high flow rate, electrode thickness, and porosity were favorable factors, leading to significantly improved electrolyte utilization, coulombic efficiency, and energy efficiency when optimized.
CHEMICAL ENGINEERING JOURNAL
(2021)
Article
Chemistry, Physical
Qiao Zhang, Lei Guo, Yue Huang, Renhui Zhang, Alessandra Gilda Ritacca, Senlin Leng, Xingwen Zheng, Yingchang Yang, Ambrish Singh
Summary: In this study, an imidazole-based ionic liquid (HMIC) was explored as a corrosion inhibitor for Al-5052 alloy in 4 M NaOH electrolyte. The electrochemical tests showed that the inhibition efficiency reached 58.2% at a concentration of 7 mM HMIC, and the anode utilization increased to 82.9%. X-ray photoelectron spectroscopy (XPS) and molecular dynamics simulation revealed that HMIC could adsorb on the surface of Al-5052 to form a protective barrier, preventing self-corrosion of the Al anode. Additionally, the addition of HMIC significantly improved the discharge performance of the Al-air battery, achieving a nominal specific capacity of 2469 mAh g(-1) and energy density of 3313 Wh kg(-1).
JOURNAL OF POWER SOURCES
(2023)
Article
Chemistry, Physical
Zhichun Yu, Liuyue Cao, Huabo Liu, Da-Wei Wang
Summary: The study shows that the aqueous Zn/LiCoO2 hybrid battery with mildly alkaline ammonia-containing electrolyte exhibits remarkable cycling stability and excellent rate capability, promising exciting prospects for advanced aqueous zinc-based batteries with high voltage and high energy density.
ENERGY STORAGE MATERIALS
(2021)
Review
Nanoscience & Nanotechnology
Zhenpeng Yao, Yanwei Lum, Andrew Johnston, Luis Martin Mejia-Mendoza, Xin Zhou, Yonggang Wen, Alan Aspuru-Guzik, Edward H. Sargent, Zhi Wei Seh
Summary: This Perspective highlights the recent advances in machine learning-driven energy research and proposes a set of key performance indicators to compare the benefits of different ML-accelerated workflows in the field of renewable energy.
NATURE REVIEWS MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Kiana Amini, Emily F. Kerr, Thomas Y. George, Abdulrahman M. Alfaraidi, Yan Jing, Tatsuhiro Tsukamoto, Roy G. Gordon, Michael J. Aziz
Summary: In this study, a stable and energy-dense anthraquinone compound with 2-2-propionate ether anthraquinone structure was synthesized and evaluated for use in an aqueous redox flow battery. The compound showed high stability and minimal degradation when subjected to different conditions and rejuvenation strategies. Degradation mechanisms, including side chain loss and anthrone formation, were identified. This study introduces a promising negolyte candidate for grid-scale aqueous organic redox flow batteries.
ADVANCED FUNCTIONAL MATERIALS
(2023)
Article
Chemistry, Physical
Nicholas J. Shuber, Daniel P. Tabor, Simon W. North
Summary: We performed theoretical calculations on the ground state dissociation pathways of the nitromethyl radical (CH2NO2). Three dissociation pathways were identified, and the transition state associated with the formation of NO + CH2O was characterized. Thermal rate constants were calculated to model the dissociations at temperatures relevant to nitromethane combustion. Comparison with experimental data revealed a disparity in the branching fraction, suggesting the possibility of an excited state dissociation pathway.
Article
Chemistry, Medicinal
Po-Yu Kao, Ya-Chu Yang, Wei-Yin Chiang, Jen-Yueh Hsiao, Yudong Cao, Alex Aliper, Feng Ren, Alan Aspuru-Guzik, Alex Zhavoronkov, Min-Hsiu Hsieh, Yen-Chu Lin
Summary: This article explores the application of hybrid quantum-classical generative adversarial networks (GAN) in drug discovery. By substituting each element of GAN with a variational quantum circuit (VQC), small molecule discovering is achieved. Applying VQC in both the noise generator and discriminator, it can generate small molecules with better physicochemical properties and performance while having fewer trainable parameters. However, the hybrid quantum-classical GANs still face challenges in generating unique and valid molecules compared to their classical counterparts.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2023)
Article
Electrochemistry
Brian H. Robb, Thomas Y. George, Casey M. Davis, Zhijiang Tang, Cy H. Fujimoto, Michael J. Aziz, Michael P. Marshak
Summary: Redox flow batteries (RFBs) with highly selective and conductive membranes can achieve long lifetimes and high performance. The use of a sulfonated Diels-Alder poly(phenylene) membrane in RFBs shows low and stable potassium area specific resistance, high efficiency cycling, and undetectable ferricyanide crossover. This membrane also exhibits favorable conductivity for different monovalent cations, which can improve the performance of other RFBs.
JOURNAL OF THE ELECTROCHEMICAL SOCIETY
(2023)
Article
Electrochemistry
Thomas Y. George, Emily F. Kerr, Naphtal O. Haya, Abdulrahman M. Alfaraidi, Roy G. Gordon, Michael J. Aziz
Summary: Organic reactants have great potential for long-lifetime redox flow batteries, and synthetic chemistry provides a wide range of choices for new molecules. It is important to minimize the crossover of these molecules through ion exchange membranes, but the relationship between crossover rate and the structure of the crossing species is not well understood. This study systematically evaluates the effects of size and charge on the permeability of small molecules through the Nafion NR212 cation exchange membrane, revealing that increasing the charge number results in significant permeability reduction, while size-based effects have a smaller impact on permeability.
JOURNAL OF THE ELECTROCHEMICAL SOCIETY
(2023)
Article
Chemistry, Medicinal
Stanley Lo, Martin Seifrid, Theeophile Gaudin, Alaan Aspuru-Guzik
Summary: One of the biggest challenges in polymer property prediction is finding an effective representation that accurately captures the sequence of repeat units. Inspired by data augmentation techniques in computer vision and natural language processing, we explore rearranging the molecular representation iteratively while preserving connectivity to augment polymer data and reveal additional substructural information. We evaluate the impact of this technique on machine learning models trained on three polymer datasets and compare it to common molecular representations. Data augmentation does not significantly improve machine learning property prediction performance compared to non-augmented representations, except in datasets where the target property is primarily influenced by the polymer sequence.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2023)
Article
Chemistry, Physical
Philipp Schleich, Joseph Boen, Lukasz Cincio, Abhinav Anand, Jakob S. Kottmann, Sergei Tretiak, Pavel A. Dub, Alan Aspuru-Guzik
Summary: The limited availability of noisy qubits in current quantum computing hardware restricts the investigation of larger, more complex molecules in quantum chemistry calculations. In this study, a classical and near-classical treatment within the framework of quantum circuits is explored. A product ansatz for the parametrized wavefunction is used, along with post-treatment to account for interactions between subsystems. The circuit structure is molecule-dependent and is constructed using simulated annealing and genetic algorithms.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Electrochemistry
Eric M. Fell, Diana De Porcellinis, Yan Jing, Valeria Gutierrez-Venegas, Thomas Y. George, Roy G. Gordon, Sergio Granados-Focil, Michael J. Aziz
Summary: We evaluated the suitability of potassium ferri-/ferrocyanide as an electroactive species for aqueous organic redox flow batteries. Our findings indicate that there is no structural decomposition of ferri-/ferrocyanide at pH values as high as 14 in the dark or in indoor light, contrasting with previous reports. Instead, a chemical reduction of ferricyanide to ferrocyanide via chemical oxygen evolution reaction leads to an apparent capacity fade. This parasitic process can be exacerbated by carbon electrodes, and the apparent capacity fade rates can be engineered through the initial system setup.
JOURNAL OF THE ELECTROCHEMICAL SOCIETY
(2023)
Article
Chemistry, Physical
Kiana Amini, Amit N. N. Shocron, Matthew E. E. Suss, Michael J. J. Aziz
Summary: Redox flow batteries have the potential to provide inexpensive and widely deployable energy storage for intermittent renewable electricity. However, their commercialization is limited by high capital costs. This study summarizes the reported areal power densities for lab-scale RFBs, evaluates power optimization pathways, and identifies opportunities for developing higher power density systems.
ACS ENERGY LETTERS
(2023)
Article
Computer Science, Interdisciplinary Applications
Sergio Pablo-Garcia, Santiago Morandi, Rodrigo A. Vargas-Hernandez, Kjell Jorner, Zarko Ivkovic, Nuria Lopez, Alan Aspuru-Guzik
Summary: GAME-Net is a graph deep learning model trained with small molecules containing a wide set of functional groups for predicting the adsorption energy of closed-shell organic molecules on metal surfaces, avoiding expensive density functional theory simulations. The model yields a mean absolute error of 0.18 eV on the test set and is 6 orders of magnitude faster than density functional theory.
NATURE COMPUTATIONAL SCIENCE
(2023)
Article
Chemistry, Multidisciplinary
Abdulrahman M. Alfaraidi, Bryan Kudisch, Nina Ni, Jayden Thomas, Thomas Y. George, Khashayar Rajabimoghadam, Haihui Joy Jiang, Daniel G. Nocera, Michael J. Aziz, Richard Y. Liu
Summary: Separating and capturing CO2 from sources or the atmosphere is crucial for climate change mitigation. However, the current strategies have high energy costs. This study demonstrates a photochemically driven system that can capture and release CO2 using sunlight. The findings provide thermodynamic and kinetic principles for the development of solar-powered negative emission technologies.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Multidisciplinary
Naruki Yoshikawa, Kourosh Darvish, Mohammad Ghazi Vakili, Animesh Garg, Alan Aspuru-Guzik
Summary: Self-driving laboratories require robotic liquid handling and transfer, and we propose a 3D-printed digital pipette design that overcomes the limitations of current robot grippers. It is cost-effective and easy to assemble, and performance evaluation shows comparable precision to commercial devices.
Article
Chemistry, Multidisciplinary
Jinxu Gao, Kyumin Lee, Kiana Amini, Roy G. Gordon, Theodore A. Betley, Michael J. Aziz
Summary: In this study, a novel iron-based posolyte redox species, FeTPEN, with high redox potential and remarkable aqueous solubility, paired with a specific compound, demonstrated excellent performance in the redox flow battery. The post analysis of the electrolyte provides insights for future stabilization strategies.
ADVANCED FUNCTIONAL MATERIALS
(2023)