我室陈振华副教授在 Journal of Chemical Theory and Computation 上发表论文：Extended Mulliken–Hush Method with Applications to the Theoretical Study of Electron Transfer摘要：A novel adiabatic-to-diabatic (ATD) transformation strategy, namely, the extended Mulliken–Hush (XMH) method, is proposed to evaluate diabatic properties including electronic couplings, potential energy surfaces, and their...

我室吴玮教授在 Accounts of Chemical Research 上发表论文：N-Body Reduced Density Matrix-Based Valence Bond Theory and Its Applications in Diabatic Electronic-Structure Computations摘要：Valence bond (VB) theory, as a helpful complement to the more popular molecular orbital theory, is a fundamental electronic-structure theory that aims at interpreting molecular structure and chemical reactions in...

我室洪文晶教授在 Chem 上发表论文：Visualization of the intermediates in organic catalytic reaction by single-molecule electrical spectroscopy摘要：The capture and characterization of highly reactive and short-lived intermediates in organic catalytic reactions are challenging yet are very important for mechanism elucidation. Recently in Matter, Guo and co-workers employed single-molecule electri...

我室杨勇教授在 Energy Storage Materials 上发表论文：Tailoring the redox-active transition metal content to enhance cycling stability in cation-disordered rock-salt oxides摘要：Lithium-excess cation-disordered rock-salt oxides (DRXs) are investigated intensively as cathode materials for future lithium-ion batteries combining cationic and anionic redox reactions. However, the lattice oxygen redox...

我室廖洪钢教授和黄小青教授在 Advanced materials 上发表论文：Atomically Isolated Rh Sites within Highly Branched Rh2Sb Nanostructures Enhance Bifunctional Hydrogen Electrocatalysis摘要：Breaking the bottleneck of hydrogen oxidation/evolution reactions (HOR/HER) in alkaline media is of tremendous importance for the development of anion exchange membrane fuel cells/water electrolyzers. Atomically ...

我室曹阳教授在 Small methods 上发表论文：Creating Fluorine-Doped MoS2 Edge Electrodes with Enhanced Hydrogen Evolution Activity摘要：The edge sites of MoS2 are catalytically active for hydrogen evolution reactions (HER). However, pristine edge sites usually contain only intrinsic atoms or defects, limiting the tuning of on-site hydrogen species adsorption and desorption, the critical steps for ...

我室李剑锋教授课题组采用原位表面增强拉曼光谱（SERS）技术，研究了Pt-CeO2界面CO氧化时分子氧的活化和反应机制。相关结果以“In Situ Raman Observation of Oxygen Activation and Reaction at Platinum-Ceria Interfaces during CO Oxidation”为题发表于《美国化学会志》(J. Am. Chem. Soc. 2021, 143, 15635-15643)。揭示分子氧在金属-氧化物界面的活化与反应机制，对于深入理解催化氧化反应的机理、指导高效催化剂的设计...

我室郑南峰教授在 JACS 上发表论文：Heterogeneous Isomerization for Stereoselective Alkyne Hydrogenation to trans-Alkene Mediated by Frustrated Hydrogen Atoms摘要：Stereoselective production of alkenes from the alkyne hydrogenation plays a crucial role in the chemical industry. However, for heterogeneous metal catalysts, the olefins in cis-configuration are usually dominant in the products due to...

我室任斌教授在 ACS Energy Letter 上发表论文：Photoinduced Charge Transfer from a Semiconductor to a Metal Probed at the Single-Nanoparticle Level摘要：Decorating semiconductors with noble metals may significantly enhance the efficiency of photocatalysis. Probing photoinduced charge transfer (PICT) between semiconductors and noble metals at the single-nanoparticle level is of crucial importance ...

我室田中群教授在 Light: Science & Applications 上发表论文：Advances of surface-enhanced Raman and IR spectroscopies: from nano/microstructures to macro-optical design摘要：Raman and infrared (IR) spectroscopy are powerful analytical techniques, but have intrinsically low detection sensitivity. There have been three major steps (i) to advance the optical system of the light excitation, collectio...