A5003043966- Electrocatalysts for Energy Conversion
- Advanced Photocatalysis Techniques
- Catalytic Processes in Materials Science
- Advanced battery technologies research
- Fuel Cells and Related Materials
- CO2 Reduction Techniques and Catalysts
- MXene and MAX Phase Materials
- Boron and Carbon Nanomaterials Research
- Ammonia Synthesis and Nitrogen Reduction
- Nanomaterials for catalytic reactions
- Hydrogen Storage and Materials
- Carbon dioxide utilization in catalysis
- Advanced Chemical Physics Studies
- Copper-based nanomaterials and applications
- Perovskite Materials and Applications
- Machine Learning in Materials Science
- Nanocluster Synthesis and Applications
- Catalysis and Oxidation Reactions
- Advanced Battery Materials and Technologies
- Fullerene Chemistry and Applications
- X-ray Diffraction in Crystallography
- Crystallization and Solubility Studies
- Advanced Memory and Neural Computing
- 2D Materials and Applications
- Synthesis and Properties of Aromatic Compounds
Anhui University
2008-2025
Hefei Institutes of Physical Science
2021-2024
China Three Gorges University
2024
University of Science and Technology of China
2014-2024
Huaibei Normal University
2023
Hefei National Center for Physical Sciences at Nanoscale
2015-2022
Hefei University of Technology
2022
University of Chinese Academy of Sciences
2021
Shanghai Institute of Nutrition and Health
2021
Hefei University
2015-2020
Abstract Achieving active and stable oxygen evolution reaction (OER) in acid media based on single-atom catalysts is highly promising for cost-effective sustainable energy supply proton electrolyte membrane electrolyzers. Here, we report an atomically dispersed Ru 1 -N 4 site anchored nitrogen-carbon support (Ru-N-C) as efficient durable electrocatalyst acidic OER. The Ru-N-C catalyst delivers exceptionally intrinsic activity, reaching a mass activity high 3571 A g metal −1 turnover...
Two-dimensional (2D) materials with the vertical intrinsic electric fields show great promise in inhibiting recombination of photogenerated carriers and widening light absorption region for photocatalytic applications. For first time, we investigated potential feasibility experimentally attainable 2D M2X3 (M = Al, Ga, In; X S, Se, Te) family featuring out-of-plane ferroelectricity used water splitting. By using first-principles calculations, all nine members are verified to be available...
Abstract Knowledge of the photocatalytic H 2 evolution mechanism is great importance for designing active catalysts toward a sustainable energy supply. An atomic‐level insight, design, and fabrication single‐site Co 1 ‐N 4 composite as prototypical photocatalyst efficient production reported. Correlated atomic characterizations verify that atomically dispersed atoms are successfully grafted by covalently forming structure on g‐C 3 N nanosheets layer deposition. Different from conventional...
Searching for new types of electrocatalysts with high stability, activity, and selectivity is essential the production ammonia via electroreduction nitrogen. Using density functional theory (DFT) calculations, we explore stability single metal atoms (M1) supported on nitrogen-doped graphene (N3-G); competitive adsorption dinitrogen hydrogen; potential competition first protonation hydrogen sites. Consequently, identify Mo1/N3-G Cr1/N3-G as candidate nitrogen reduction reaction (NRR). The...
Abstract Aqueous zinc ion batteries (AZIBs) with high safety, low cost, and eco‐friendliness advantages show great potential in large‐scale energy storage systems. However, their practical application is hindered by Columbic efficiency unstable anode resulting from the side reactions deterioration of dendrites. Herein, tripropylene glycol (TG) chosen as a dual‐functional organic electrolyte additive to improve reversibility AZIBs significantly. Importantly, ab initio molecular dynamics...
Abstract Rechargeable aqueous zinc‐ion batteries are considered as ideal candidates for large‐scale energy storage due to their high safety, eco‐friendliness, and low cost. However, Zn anode invites dendrite growth parasitic reactions at anode‐electrolyte interface, impeding the practical realization of battery. In this study, electrochemical performance Zn‐metal is proposed improve by using a 3D ZnTe semiconductor substrate. The substrate features zincophilicity, electronic conductivity...
Abstract Layered metal hydroxides (LMHs) are promising catalysts for oxygen evolution reaction. However, the hydrogen reaction (HER) activity of LMHs is unsatisfactory due to their poor conductivity and limited active sites. Herein, taking Ni(OH) 2 as demonstration, a novel “one stone five birds” plasma activation strategy synergistic with Ru single atoms (Ru SAs) doping developed boost HER by constructing heterostructured β‐Ni(OH) /Ni‐Ru SAs nanosheet arrays (NSAs). Benefiting from...
The construction and understanding of synergy in well-defined dual-atom active sites is an available avenue to promote multistep tandem catalytic reactions. Herein, we construct a dual-hetero-atom catalyst that comprises adjacent Cu-N4 Se-C3 for efficient oxygen reduction reaction (ORR) activity. Operando X-ray absorption spectroscopy coupled with theoretical calculations provide in-depth insights into this mechanism ORR under realistic device operation conditions. heteroatom Se modulator...
Abstract In-depth comprehension and modulation of the electronic structure active metal sites is crucial to enhance their intrinsic activity electrocatalytic oxygen evolution reaction (OER) toward anion exchange membrane water electrolyzers (AEMWEs). Here, we elaborate a series amorphous oxide catalysts (FeCrO x , CoCrO NiCrO ) with high performance AEMWEs by high-valent chromium dopant. We discover that positive effect transition from low valence Co site on adsorption energy intermediate...
Abstract The practical application of room‐temperature sodium‐sulfur (RT Na–S) batteries is blocked by the notorious shuttle effect sodium polysulfides (NaPSs) and sluggish refox reaction kinetics. Single‐atom catalysts (SACs) have been widely studied for boosting energy storage performance RT Na‐S batteries. Nevertheless, catalytic centers SACs reported so far focused mainly on symmetrical metal–N 4 structures, which offer weak bonding affinity toward polar NaPSs, leading to detrimental...
Transition-metal layered double hydroxides are widely utilized as electrocatalysts for the oxygen evolution reaction (OER), undergoing dynamic transformation into active oxyhydroxides during electrochemical operation. Nonetheless, our understanding of non-equilibrium structural changes that occur this process remains limited. In study, utilizing in situ energy-dispersive X-ray absorption spectroscopy and machine learning analysis, we reveal occurrence deprotonation elucidate role...
Hydrogenation of nitriles represents as an atom-economic route to synthesize amines, crucial building blocks in fine chemicals. However, high redox potentials render this approach produce a mixture imines and low-value hydrogenolysis byproducts general. Here we show that quasi atomic-dispersion Pd within the outermost layer Ni nanoparticles form Pd1Ni single-atom surface alloy structure maximizes utilization breaks strong metal-selectivity relations benzonitrile hydrogenation, by prompting...
Spin-polarized density functional theory calculations have been performed to investigate formic acid dehydrogenation into carbon dioxide and hydrogen (HCO2H → CO2 + H2) on Ni(111). It is found that prefers the O (O═C) atop adsorption nickel surface H (H–O) atom bridging two neighboring atoms, formate bidentate with surface. The computed stretching frequencies for deuterated (DCO2H) (DCO2) Ni(111) agree well experimentally observed IR spectra. Formic HCO2 H) has barrier of 0.41 eV exothermic...
Theoretical design of two-dimensional Z-scheme photocatalysts for hydrogen production from water splitting.
Abstract As a promising hydrogen carrier, formic acid (HCOOH) is renewable, safe and nontoxic. Although noble-metal-based catalysts have exhibited excellent activity in HCOOH dehydrogenation, developing non-noble-metal heterogeneous with high efficiency remains great challenge. Here, we modulate oxygen coverage on the surface of Ti 3 C 2 T x MXenes to boost catalytic toward dehydrogenation. Impressively, after treating air at 250 °C (Ti -250) significantly increase amount atoms without...
Theoretical study on two-dimensional multilayered MXenes for hydrogen production from water splitting.
Hydrogen adsorption structures and energetics on the (100), (110), (111), (210), (211), (310), (321) iron surfaces up to saturation have been computed using spin-polarized density functional theory ab initio thermodynamics. The hydrogen desorption temperatures energies (211) as well Fe–H binding (110) (111) agree with available experimental data. At typical reduction temperature (675 K), mainly exposed (310) facets represent active surfaces, supported by transmission electron microscopy...
Exploring efficient and stable electrocatalysts for the hydrogen evolution reaction (HER) oxygen reduction reactions (OER ORR) is vital to development of renewable energy technologies. Herein, on basis density functional theory (DFT) calculations, we systematically investigated 30 TMNxO4-x-HTP (TM = Fe, Co, Ni, Ru, Rh Pd; x 0-4; HTP refers hexatriphenylene) analogs conductive two-dimensional (2D) metal-organic frameworks (MOFs) as potential catalysts HER, OER, ORR. The results show good...
The implementation of low-cost transition-metal complexes in CO2 reduction reaction (CO2RR) is hampered by poor mechanistic understanding. Herein, a carbon-supported copper bis-(terpyridine) complex enabling facile kilogram-scale production the catalyst developed. We directly observe an intriguing baton-relay-like mechanism active sites transfer employing widely accessible operando Raman/Fourier-transform infrared spectroscopy analysis coupled with density functional theory computations. Our...