王野教授/成康教授团队在CO2选择性加氢制甲醇及多碳化学品领域中取得新进展，相关研究结果以“Spinel Nanostructures for the Hydrogenation of CO2 toMethanol and Hydrocarbon Chemicals”为题发表于《美国化学会志》（J. Am. Chem. Soc. 2024, doi:10.1021/jacs.4c00981）。传统上CO2加氢制多碳化学品主要使用改性的金属基费托合成催化剂，但由于费托合成表面聚合机理的限制，其加氢产物分布宽，难以高选择性获...

我室王斌举教授在 JCTC 上发表论文：Reshaping the QM Region On-the-Fly: Adaptive-Shape QM/MM Dynamic Simulations of a Hydrated Proton in Bulk Water摘要：Adaptive quantum mechanics/molecular mechanics (QM/MM) reclassifies on-the-fly a molecule or molecular fragment as QM or MM during dynamics simulations without abrupt changes in the energy or forces. Notably, the permuted adaptive-partitioning (P...

我室范凤茹教授在 JACS 上发表论文：What Elements Really Intercalate into Pd Lattice When Heated in Dimethylformamide?摘要：Palladium hydrides (PdHx) are pivotal in both fundamental research and practical applications across a wide spectrum. PdHx nanocrystals, synthesized by heating in dimethylformamide (DMF), exhibit remarkable stability, granting them widespread applications in the field of ele...

我室李剑锋教授在 JACS 上发表论文：n Situ Probing the Structure Change and Interaction of Interfacial Water and Hydroxyl Intermediates on Ni(OH)2 Surface over Water Splitting摘要：There is growing acknowledgment that the properties of the electrochemical interfaces play an increasingly pivotal role in improving the performance of the hydrogen evolution reaction (HER). Here, we present, for the ...

我室田娜教授和孙世刚教授在 Energy & Environmental Science 上发表论文：A P–O functional group anchoring Pt–Co electrocatalyst for high-durability PEMFCs摘要：Bimetallic Pt–M (M = transition metals) nanoparticles are promising for the development of proton exchange membrane fuel cells (PEMFCs), but their applications are limited by inevitable nanoparticle aggregation due to the Ostwald ripeni...

我室乔羽教授和孙世刚教授在 Energy Storage Materials 上发表论文：Precise modulation of surface lattice to reinforce structural stability of high-nickel layered oxide cathode by hafnium gradient doping摘要：The quest for high-energy lithium-ion batteries has intensified interest in high-nickel layered oxide cathode materials, while the rise in nickel content adversely impacts structural stability...

田中群院士团队范凤茹教授同谢兆雄教授、中科院稀土所南子昂助理研究员合作，在稳定的“钯氢”结构和组成研究中取得重要进展，相关成果以“What Elements Really Intercalate into Pd Lattice When Heated in Dimethylformamide?”为题，并作为封面文章发表于《美国化学会志》（J. Am. Chem. Soc., DOI：10.1021/jacs.4c03046）。  钯氢化物（PdHx）因其独特的物理化学性质以及在催化等领域的重要应用价值而受到人们...

程俊教授课题组采用机器学习分子动力学实现水系有机液流电池电解液氧化还原电位和酸度常数计算，并取得重要进展。相关研究成果以“Accelerating Computation of Acidity Constants and Redox Potentials for Aqueous Organic Redox Flow Batteries by Machine Learning Potential-Based Molecular Dynamics”为题发表在Journal of the American Chemical Society上（https://doi.org/10.1021/jacs.4c01221）。由于日...

程俊教授课题组在基于机器学习分子动力学模拟与自由能计算方法研究纳米催化剂的表面结构动态效应与反应之间的耦合研究，取得重要进展。相关研究成果以“Machine Learning Molecular Dynamics Shows Anomalous Entropic Effect on Catalysis via Surface Pre-melting of Nanoclusters”为题发表在Angewandte Chemie International Edition上（https://doi.org/10.1002/anie.202405379）。由于纳米催化剂优越的催化活性...

我室王翔副教授/任斌教授团队和中科院半导体研究所谭平恒研究员团队合作在电催化活性位原位动态表征方面取得重要进展，相关成果以“Visualizing the Structural Evolution of Individual Active Sites in MoS2 during Electrocatalytic Hydrogen Evolution Reaction”为题于2024年4月15日发表在Nature Catalysis上（DOI: 10.1038/s41929-024-01148-x）。纳米级别的催化活性位是电催化过程的关键。然而，受活性位自身结构的演变...