我室徐海超教授在 JACS 上发表论文：Unlocking the Potential of Oxidative Asymmetric Catalysis with Continuous Flow Electrochemistry摘要：In the field of catalytic asymmetric synthesis, the less-treated path lies in oxidative catalytic asymmetric transformations. The hurdles of pinpointing the appropriate chemical oxidants and addressing their compatibility issues with catalysts and functionalitie...

利用铟元素在反应条件下的动态迁移特性和铑单原子的高效C-H键活化能力，创制出高达5500小时以上寿命的超高稳定性In/Rh@S-1催化剂，在近热力学平衡收率条件下高选择性催化丙烷等低碳烷烃直接脱氢制取对应烯烃

近日，我室乔羽教授课题组在钠离子电池正极材料结构设计方面取得重要进展。相关成果以“Sustainable layered cathode with suppressed phase transition for long-life sodium-ion batteries”为题发表在Nature Sustainability上（doi.org/10.1038/s41893-024-01288-9）。可充电钠离子电池因钠资源丰富、成本低廉等优势受到了广泛关注，尤其在大规模储能领域显示出巨大的应用前景。层状钠过渡金属氧化物（NaxTMO2）因其高工作电...

我室张力教授课题组联合材料学院张桥保教授以及中国科学院上海硅酸盐研究所刘建军研究员，在固态电解质设计合成的研究中取得重要进展，相关成果以“Self-assembled hydrated copper coordination compounds as ionic conductors for room temperature solid-state batteries”为题发表于Nature Communications（DOI: 10.1038/s41467-024-45372-2）。  作为固态电池的核心组件，现有的无机固态电解质以及有机聚合物电解质均难以...

我室黄小青教授在 Nature communications 上发表论文：Implanting oxophilic metal in PtRu nanowires for hydrogen oxidation catalysis摘要：Bimetallic PtRu are promising electrocatalysts for hydrogen oxidation reaction in anion exchange membrane fuel cell, where the activity and stability are still unsatisfying. Here, PtRu nanowires were implanted with a series of oxophilic metal atoms (named as i-M-...

我室王野教授和熊海峰教授在 Nature communications 上发表论文：Generating active metal/oxide reverse interfaces through coordinated migration of single atoms摘要：Identification of active sites in catalytic materials is important and helps establish approaches to the precise design of catalysts for achieving high reactivity. Generally, active sites of conventional heterogeneous catalysts can be s...

近日，我室Pavlo O. Dral教授团队在机器学习和计算化学模拟方面取得重要进展。相关成果以“MLatom 3: A Platform for Machine Learning-Enhanced Computational Chemistry Simulations and Workflows” 为题发表Journal of Chemical Theory and Computation期刊上（J. Chem. Theory Comput. 2024, 20, 1193–1213）。 MLatom 3是一个软件包，旨在利用机器学习的强大功能来增强典型的计算化学模拟，并创建复杂的工作流程。该开源...

我室周晨副教授和吴玮教授在 JCTC 上发表论文：Hybrid Density Functional Valence Bond Method with Multistate Treatment摘要：Recently, a hybrid density functional valence bond (VB) method, λ-DFVB(U), has been proposed and shown to give accuracy that is comparable to that of CASPT2 in calculations of atomization energies, atomic excitation energies, and reaction barriers, while its computational co...

我室乔羽教授在 Nature energy 上发表论文：Achieving a high-performance sodium-ion pouch cell by regulating intergrowth structures in a layered oxide cathode with anionic redox摘要：In P2-type layered transition metal (TM) oxides, which are typical cathode materials for Na-ion batteries, the presence of Li within the TM layer could lead to the formation of specific Na–O–Li configurations that t...

我室田中群教授在 Chemical society reviews 上发表论文：What can molecular assembly learn from catalysed assembly in living organisms摘要：Molecular assembly is the process of organizing individual molecules into larger structures and complex systems. The self-assembly approach is predominantly utilized in creating artificial molecular assemblies, and was believed to be the primary mode of molecu...