Article
Materials Science, Multidisciplinary
Meichen Guo, Wu Tang, Yan Hong, Bangshuai Wei, Jiahui Hu, Fei Yu, Cong Fan
Summary: The researchers proposed the surface self-carbonization of organic electrodes to overcome the dissolution challenge faced by small-molecule organic cathodes in sodium-ion batteries (SIBs). They successfully formed a carbon layer on the surface of NTCDI-DAQ particles, eliminating dissolution without affecting the electrochemical properties. NTCDI-DAQ@C exhibited excellent discharge capacity and cycling stability, making it one of the best-performing small-molecule organic cathodes reported for SIBs.
SCIENCE CHINA-MATERIALS
(2023)
Article
Engineering, Environmental
Di Li, Chuan Wang, Jiahui Hu, Wu Tang, Shan Jia, Meichen Guo, Cong Fan
Summary: This article introduces a new organic polymer cathode, poly(9,10-phenanthraquinone-alt-benzene) (PPQ), and investigates its performance in sodium-ion batteries. The experimental results show that PPQ exhibits good cycling stability and discharge capacity. This research suggests the potential application of organic polymer cathodes in sodium-ion batteries.
CHEMICAL ENGINEERING JOURNAL
(2022)
Article
Electrochemistry
Ziheng Zhang, Yang Ni, Maxim Avdeev, Wang Hay Kan, Guang He
Summary: VOPO4 is a potential cathode candidate for sodium-ion batteries with high capacity and multi-electron reactions. Experimental results on different polymorph cathodes reveal that the α(I) cathode shows better cycling stability for deep sodiation. Theoretical studies suggest similar Na-ion migration pathways in VOPO4·2H2O and α(I)-NaVOPO4, with negative effect of H2O molecules on Na-ion diffusion in the hydrate cathode.
ELECTROCHIMICA ACTA
(2021)
Review
Chemistry, Multidisciplinary
Fei Li, Renbin Liu, Jie Liu, Hongsen Li
Summary: The pursuit of high energy density rechargeable batteries has led to significant research efforts in developing cathode materials for lithium/sodium-ion batteries. Transition metal oxide materials with remarkable electrochemical performance are particularly promising as next-generation battery cathodes. However, challenges remain in terms of cost, lifespan, energy density and safety. This review examines the voltage hysteresis phenomenon in intercalation electrodes and presents strategies to mitigate its negative effects. Various characterization techniques related to voltage hysteresis are discussed, along with potential design trends to eliminate this phenomenon in cathode materials.
ADVANCED FUNCTIONAL MATERIALS
(2023)
Review
Materials Science, Multidisciplinary
Fan Jin, Bo Wang, Jiulin Wang, Yunxiao Wang, Yu Ning, Jing Yang, Zekun Zhang, Peng Liu, Yu Zhou, Dianlong Wang, Huakun Liu, Shixue Dou
Summary: Room temperature (RT) Na/S battery system is considered as one of the best energy storage systems due to its low cost and high energy density, but it still faces issues such as shuttle effect and low conversion efficiency. Various strategies have been adopted to enhance the electrochemical kinetics of S cathodes in RT-Na/S batteries, aiming to accelerate the redox process and mitigate the shuttle effect.
Article
Chemistry, Multidisciplinary
Zhengping Ding, Chen Yang, Jian Zou, Shulin Chen, Ke Qu, Xiumei Ma, Jingmin Zhang, Jing Lu, Weifeng Wei, Peng Gao, Liping Wang
Summary: The research reveals a two-phase mechanism during K/Na/Li ion insertion, with crystalline KF forming uniformly within the amorphous carbon matrix, and the diffusion rate of K/Na/Li ions in CFx being comparable to that in liquid-state cells. The study also demonstrates the potential for a rechargeable all-solid-state Li/CFx battery design, showing reversible specific discharge capacity at the 2nd cycle.
ADVANCED MATERIALS
(2021)
Article
Chemistry, Physical
V. Kiran Kumar, Shuvajit Ghosh, Sourav Ghosh, P. Suchismita Behera, Sanjay Biswas, Surendra K. Martha
Summary: Partial substitution of Co3+ ions enhances the structural stability and improves the electrochemical performance of NaNi0.5Mn0.3Co0.2O2 cathode in sodium-ion batteries.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Chemistry, Multidisciplinary
Bo Cao, Zhefeng Chen, Hongbin Cao, Chen Zhu, Hongkai Yang, Tianyi Li, Wenqian Xu, Feng Pan, Mingjian Zhang
Summary: Li+/Na+ exchange is an effective method for preparing high-performance Mn-based layered cathodes for Li-ion batteries. However, the detailed structural changes during the ion-exchange process are less studied. This study combines in situ synchrotron X-ray diffraction, density functional theory calculations, and electrochemical tests to investigate the structural changes during the ion-exchange process of an Mn-only layered cathode. The findings reveal the thermodynamic favorability of Li+/Na+ exchange and the presence of two tandem topotactic phase transitions.
ADVANCED FUNCTIONAL MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Yangyang Lai, Huixian Xie, Peng Li, Biao Li, Along Zhao, Laibing Luo, Zewen Jiang, Yongjin Fang, Shengli Chen, Xinping Ai, Dingguo Xia, Yuliang Cao
Summary: This study investigates the activation mechanism of the anionic redox reaction (ARR) in cathode materials for Li/Na-ion batteries by designing Mg/Li/Zn-substituted NaxMnO2 and LixMnO2 cathode materials. Experimental results and theoretical calculations reveal that the activation of ARR is only observed in Li-substituted LixMnO2, while all Mg/Li/Zn-substituted NaxMnO2 cathode materials show ARR activities. The study proposes an ion-migration mechanism to explain the different ARR behaviors between NaxMnO2 and LixMnO2, providing insights for the development of high-capacity metal oxide cathode materials for LIBs/SIBs.
ADVANCED MATERIALS
(2022)
Article
Chemistry, Physical
Xinran Li, Cheng Chen, Jian Yang, Zixuan Fang, Shumao Zeng, Tingting Feng, Haiping Zhou, Shu Zhang, Mengqiang Wu
Summary: This study addresses the low conductivity issue of the sodium ion battery cathode by employing transitional metal cation doping and carbon frame design. A stable and firm skeleton structure is achieved through the anchoring effect of external hard carbon layers and the pillar effect of Zn2+, leading to improved rate performance and long cycle life.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2022)
Article
Chemistry, Physical
Haowei Tang, Liping Duan, Jiaying Liao, Xinru Sheng, Jianzhi Xu, Xiaosi Zhou
Summary: With the development of electrical energy storage technology, the need for new generation rechargeable batteries with low cost, high capacity, and long cycle life is crucial. Alkali-metal ion batteries (AIBs) have gained attention due to their high capacity and impressive performance. Transition metal (TM) layered oxides, as a typical AIB cathode material, have been widely studied; however, they have limitations in capacity retention and structural stability. This review summarizes the effect of magnesium ion doping on the structure and performance of AIBs, discussing the various modification strategies and future development trends for advanced AIBs.
ENERGY STORAGE MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Yueyue He, Soeren L. Dreyer, Yin-Ying Ting, Yuan Ma, Yang Hu, Damian Goonetilleke, Yushu Tang, Thomas Diemant, Bei Zhou, Piotr M. Kowalski, Maximilian Fichtner, Horst Hahn, Jasmin Aghassi-Hagmann, Torsten Brezesinski, Ben Breitung, Yanjiao Ma
Summary: The high-entropy approach is applied to address the issue of unfavorable multilevel phase transitions in Na-ion cathodes, leading to poor stability and capacity decay. By synthesizing Mn-based samples with multiple metal species, a superior cathode material for Na-ion batteries, exhibiting high cyclability, is discovered. Computational comparisons and characterization techniques provide insights into the benefits of high-entropy structure, such as suppression of phase transitions and mitigation of gas evolution, during battery operation.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Review
Chemistry, Physical
Emilia Olsson, Jiale Yu, Haiyan Zhang, Hui-Ming Cheng, Qiong Cai
Summary: The development and optimization of high-performance anode materials for alkali metal ion batteries is crucial for the green energy evolution. Atomic scale computational modeling provides an efficient and innovative tool for materials design, and this review gives an overview of different anode classes and how atomic scale modeling is used to optimize these materials.
ADVANCED ENERGY MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
Neeraja Nair, Shantikumar Nair, Senthilkumar Baskar
Summary: P2-Na x TMO2 (x ≤ 0.67, TM-transition metal) oxides are promising cathode materials for Na-ion batteries. However, they suffer from Na+-vacancy ordering and huge structural transformations. This study investigates the effects of Li-B doping on P2-type Na0.67Ni0.33Mn0.67O2 and successfully improves the Na content, resulting in high capacity and cycling stability.
Article
Nanoscience & Nanotechnology
Yi-Hu Feng, Zhiwei Cheng, Chen-Liang Xu, Lianzheng Yu, Duo Si, Boheng Yuan, Mengting Liu, Bin Zhao, Peng-Fei Wang, Xiaogang Han
Summary: In this study, Fe3+ in NaNi0.25Fe0.5Mn0.25O2 was substituted with Al3+ to enhance the framework stability and phase transition reversibility. The substitution improved the cyclic stability and rate capability by forming a stronger TM-O bond and providing a spacious path for Na+ diffusion. The optimized Al3+ substitution (x = 0.045) resulted in a remarkable electrochemical performance with large capacity and stable retention.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Engineering, Environmental
Dongdong Li, Zhusheng Yang, Junfeng Yang, Xun Xu, Xinwei Wang, Jianlin Wang, Wenpeng Wang, Xuewei Yang, Jitao Chen, Ning Zhao, Jian Xu
Summary: The mussel-inspired catechol-polyamine (Cat-amine) co-deposition method provides a simple, versatile, and cost-effective way to produce conformal coating with adjustable elemental composition. The resulting N-doped or N, S-co-doped carbon frameworks can be easily tailored to various shapes. As demonstrated with yolk-shell structured nanospheres, they exhibit excellent cycle stability and superior rate capability when used as anode materials for lithium-ion batteries, showcasing the potential for large-scale preparation of advanced carbon nanocomposites.
CHEMICAL ENGINEERING JOURNAL
(2022)
Article
Chemistry, Medicinal
Devon P. Holst, Pascal Friederich, Alan Aspuru-Guzik, Timothy P. Bender
Summary: This study used various computational methods to calibrate and compare the frontier orbital energies and optical gaps of novel boron subphthalocyanine derivatives and related compounds. The results showed that computationally inexpensive semiempirical methods outperformed most density functional theory methods for calibration. By using free software and a standard laptop, researchers can confidently determine the physical properties of these materials before the synthesis and purification process.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2022)
Article
Physics, Multidisciplinary
Jianxiang Gao, Kai Sun, Hao Guo, Zhengyao Li, Jianlin Wang, Xiaobai Ma, Xuedong Bai, Dongfeng Chen
Summary: This study investigates the impact of Li-doping in different layers on the structure and electrochemical performance of P2-type Na0.7Ni0.35Mn0.65O2. It is found that Li ions can successfully enter both the Na and transition metal layers. The strategy of Li-doping improves the cycling stability and rate capability of P2-type layered oxides, promoting the development of high-performance Na-ion batteries.
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
Qidi Wang, Chenglong Zhao, Zhenpeng Yao, Jianlin Wang, Fangting Wu, Sai Govind Hari Kumar, Swapna Ganapathy, Stephen Eustace, Xuedong Bai, Baohua Li, Jun Lu, Marnix Wagemaker
Summary: Developing liquid electrolytes with higher kinetics and enhanced interphase stability is crucial for improving lithium battery performance. This study demonstrates that introducing multiple salts to form a high-entropy solution can improve solubility and stabilize electrode-electrolyte interphases. The high-entropy electrolytes significantly enhance cycling and rate performance, extending the cycle life of lithium batteries and achieving more than 1000 charge-discharge cycles for commercial batteries. These improvements are attributed to the unique features of the solvation structure in high-entropy electrolytes, which result in improved lithium-ion kinetics and stabilized interphases.
ADVANCED MATERIALS
(2023)
Article
Multidisciplinary Sciences
Pauric Bannigan, Zeqing Bao, Riley J. Hickman, Matteo Aldeghi, Florian Hase, Alan Aspuru-Guzik, Christine Allen
Summary: Long-acting injectables are considered promising for chronic disease treatment, and this study demonstrates the use of machine learning to predict drug release and guide the design of new formulations. The data-driven approach has the potential to reduce development time and cost.
NATURE COMMUNICATIONS
(2023)
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
Multidisciplinary Sciences
Xudan Huang, Lifen Wang, Keyang Liu, Lei Liao, Huacong Sun, Jianlin Wang, Xuezeng Tian, Zhi Xu, Wenlong Wang, Lei Liu, Ying Jiang, Ji Chen, Enge Wang, Xuedong Bai
Summary: Ice plays an essential role in various fields such as cloud physics, climate change, and cryopreservation. However, the formation behavior and structure of ice, including the debated formation of cubic ice, are not fully understood. In this study, we used cryogenic transmission electron microscopy to observe the preferential nucleation of cubic ice at low-temperature interfaces and identified various structural defects. This direct observation of ice formation at the molecular level provides new opportunities for ice research using transmission electron microscopy.
Article
Multidisciplinary Sciences
Huifeng Tian, Yinhang Ma, Zhenjiang Li, Mouyang Cheng, Shoucong Ning, Erxun Han, Mingquan Xu, Peng-Fei Zhang, Kexiang Zhao, Ruijie Li, Yuting Zou, PeiChi Liao, Shulei Yu, Xiaomei Li, Jianlin Wang, Shizhuo Liu, Yifei Li, Xinyu Huang, Zhixin Yao, Dongdong Ding, Junjie Guo, Yuan Huang, Jianming Lu, Yuyan Han, Zhaosheng Wang, Zhi Gang Cheng, Junjiang Liu, Zhi Xu, Kaihui Liu, Peng Gao, Ying Jiang, Li Lin, Xiaoxu Zhao, Lifen Wang, Xuedong Bai, Wangyang Fu, Jie-Yu Wang, Maozhi Li, Ting Lei, Yanfeng Zhang, Yanglong Hou, Jian Pei, Stephen J. Pennycook, Enge Wang, Ji Chen, Wu Zhou, Lei Liu
Summary: By varying the growth temperatures, the degree of disorder and electrical conductivity of amorphous carbon films can be tuned, revealing the causal link between microstructures and macroscopic properties of amorphous materials.
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
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
Multidisciplinary Sciences
Qidi Wang, Chenglong Zhao, Jianlin Wang, Zhenpeng Yao, Shuwei Wang, Sai Govind Hari Kumar, Swapna Ganapathy, Stephen Eustace, Xuedong Bai, Baohua Li, Marnix Wagemaker
Summary: High-entropy alloys/compounds with increased configurational entropy exhibit improved functional properties compared to conventional materials. In this study, the impact of increasing entropy in liquid electrolytes for rechargeable lithium batteries was demonstrated. The introduction of multiple salts in the electrolyte induced a larger diversity in solvation structures, enhancing lithium-ion diffusivity and the formation of stable interphase passivation layers. A low-concentration dimethyl ether electrolyte with four salts showed enhanced cycling stability and rate capability. These findings highlight the potential of high-entropy electrolytes for lithium batteries and beyond.
NATURE COMMUNICATIONS
(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.
Review
Chemistry, Multidisciplinary
Martin Seifrid, Robert Pollice, Andres Aguilar-Granda, Zamyla Morgan Chan, Kazuhiro Hotta, Cher Tian Ser, Jenya Vestfrid, Tony C. Wu, Alan Aspuru-Guzik
Summary: To address climate change and disease risks, it is crucial to accelerate technological advancements through better integration between hypothesis generation, design, experimentation, and data analysis. Automated laboratories can significantly speed up molecular and materials discovery by generating information-rich data. Open high-quality datasets will enhance the accessibility and reproducibility of science. This paper presents successful efforts in building self-driving laboratories for the development of new materials.
ACCOUNTS OF CHEMICAL RESEARCH
(2022)
