A5100780082- Catalytic Processes in Materials Science
- Electrocatalysts for Energy Conversion
- Catalysis and Oxidation Reactions
- CO2 Reduction Techniques and Catalysts
- X-ray Diffraction in Crystallography
- Crystallization and Solubility Studies
- Nuclear Materials and Properties
- Nuclear reactor physics and engineering
- Advanced battery technologies research
- Electron and X-Ray Spectroscopy Techniques
- Nanomaterials for catalytic reactions
- Fusion materials and technologies
- Advanced Chemical Physics Studies
- Nanocluster Synthesis and Applications
- Electrochemical Analysis and Applications
- Acoustic Wave Resonator Technologies
- Dielectric properties of ceramics
- Fuel Cells and Related Materials
- ZnO doping and properties
- Molecular Junctions and Nanostructures
- MXene and MAX Phase Materials
- Ferroelectric and Piezoelectric Materials
- Catalysts for Methane Reforming
- 2D Materials and Applications
National University of Singapore
2025
Tsinghua University
2022-2024
Tsinghua–Berkeley Shenzhen Institute
2024
Shanghai University
2024
Xiamen University
2021-2022
Tan Kah Kee Innovation Laboratory
2022
The University of Tokyo
2019
Abstract Molecular understanding of the solid–liquid interface is challenging but essential to elucidate role environment on kinetics electrochemical reactions. Alkali metal cations (M + ), as a vital component at interface, are found be necessary for initiation carbon dioxide reduction reaction (CO 2 RR) coinage metals, and activity selectivity CO RR could further enhanced with cation changing from Li Cs , while underlying mechanisms not well understood. Herein, using ab initio molecular...
Heterogeneous single-atom catalysts (SACs) have gained significant attention for their maximized atom utilization and well-defined active sites, but they often struggle with multi-stage organic cross-coupling reactions due to limited coordination space reactivity. Here, we report an "anchoring-borrowing" strategy combined facet engineering develop artful (ASACs) through anchoring foreign single atoms onto specific facets of the non-innocent reducible carriers. ASACs exhibit adaptive...
<title>Abstract</title> Heterogeneous single-atom catalysts (SACs) have gained significant attention for their maximized atom utilization and well-defined active sites, but they often struggle with multi-stage organic cross-coupling reactions due to limited coordination space reactivity. Here, we report an “anchoring-borrowing” strategy combined facet engineering develop artful (ASACs) through anchoring foreign single atoms onto specific facets of the non-innocent reducible carriers. ASACs...
The mechanism for electrochemical carbon dioxide reduction reaction (CO2RR) to monoxide on cobalt phthalocyanine (CoPc) in aqueous electrolytes remains debatable, impeding the design of high-performance catalysts. By using a quasi-empirical protocol with density functional theory calculations, we identify mechanisms two important steps CO2RR CoPc: CoIIPc form catalytically active [CoIIPc]2– CO2 adsorption and proton–electron transfer key intermediate [CoPc-COO]2– [CoPc-COOH]2–. According...
Metal–nitrogen–carbon (M–N–C) single-atom catalysts (SACs) have emerged as promising heterogeneous electrocatalysts for the CO2 reduction reaction (CO2RR). However, predominant production of CO over multielectron products remains a challenge most M–N–C SACs, with exception cobalt phthalocyanine (CoPc). In this study, comparison CoPc and series analogous SACs was systematically investigated using density functional theory calculations to unravel factors contributing selectivity in catalyzing...
Abstract Stability and reactivity of single‐atom catalysts (SACs) are the points concern in catalysis, especially under harsh conditions, such as at elevated temperatures oxidizing conditions. Previous work showed that thermally stable Pt 1 SAC supported on K‐modified MgAl 2 O 4 prepared by a vapor‐phase self‐assembly mechanism (Pt /K/MgAl ) better performance than Pt/MgAl nanocatalyst catalytic CH oxidation ( Chem , 2022, 8, 731–748). However, detailed reaction remains unclear, which...
A long-standing puzzle for methanol electrooxidation is how to achieve a CO-free pathway and accurately understand the origin of electrocatalytic selectivity. Herein, we unequivocally demonstrate that Bi-modified Pt/C follows dominated during alkaline electrooxidation, unveil formaldehyde (HCHO) intermediate as critical factor influencing These findings are substantiated by kinetic isotope effects, formate Faradaic efficiency, in situ spectroscopy, ab initio molecular dynamic simulations,...
Hydrogen embrittlement in zirconium alloys is one of current challenges nuclear reactor containment and can lead to a rapid decrease mechanical properties materials. Although many previous studies investigated the mechanism hydrogen at high concentration, few concentrate on low concentration which before formation hydrides (only complex state). The purpose this study illuminate complex. We calculate energy Evac binding EH, EH-vac using ABINIT software package. For atom different states...