A5053419913- Catalytic Processes in Materials Science
- Electrocatalysts for Energy Conversion
- Catalysis and Oxidation Reactions
- Nanomaterials for catalytic reactions
- Advanced battery technologies research
- Advanced Photocatalysis Techniques
- Advanced Battery Materials and Technologies
- Adsorption and biosorption for pollutant removal
- Ferroelectric and Piezoelectric Materials
- Supercapacitor Materials and Fabrication
- Advancements in Battery Materials
- Extraction and Separation Processes
- Microbial Community Ecology and Physiology
- Perovskite Materials and Applications
- Phosphorus and nutrient management
- Multiferroics and related materials
- Soil Carbon and Nitrogen Dynamics
- Acoustic Wave Resonator Technologies
- Genomics and Phylogenetic Studies
- Machine Learning in Materials Science
- Nanocluster Synthesis and Applications
- Copper-based nanomaterials and applications
- Electronic and Structural Properties of Oxides
- Geochemistry and Elemental Analysis
- Molecular Junctions and Nanostructures
Shandong University
1985-2025
Nanjing Normal University
2015-2024
Jiangsu Center for Collaborative Innovation in Geographical Information Resource Development and Application
2016-2024
Hubei University of Technology
2023-2024
Henan Academy of Sciences
2024
Qufu Normal University
2020-2023
China South Industries Group (China)
2023
Guizhou Education University
2016-2022
Guiyang University
2016-2020
Guizhou Institute of Technology
2019
While catalysis is highly dependent on the electronic structure of catalyst, understanding catalytic performance affected by electron spin regulation remains challenging and rare. Herein, we have developed a facile strategy to manipulation cobalt state over covalent organic frameworks (COFs), COF-367-Co, simply changing oxidation Co centered in porphyrin. Density functional theory (DFT) calculations together with experimental results confirm that CoII CoIII are embedded COF-367 S = 1/2 0...
Heterogeneous catalysis often involves molecular adsorptions to charged catalyst site and reactions triggered by charges. Here we use first-principles simulations design oxygen reduction reaction (ORR) based on double transition metal (TM) atoms stably supported 2D crystal C2N. It not only holds characters of low cost high durability but also effectively accumulates surface polarization charges TMs later deliveries adsorbed O2 molecule. The Co-Co, Ni-Ni, Cu-Cu catalysts exhibit adsorption...
Single-atom catalysts of TM@CN would lead to a new class low-cost, durable and efficient OER catalysts.
The electrocatalytic activity of transition-metal-based compounds is strongly related to the spin states. However, underlying relationship connecting catalytic remains unclear. Herein, we carried out density functional theory calculations on oxygen reduction reaction (ORR) catalyzed by Fe single-atom supported C2N (C2N–Fe) shed light this relationship. It found that change electronic moments and O2 due molecular-catalyst adsorption scales with amount electron transfer from O2, which promotes...
Ca Cu 3 Ti 4 O 12 (CCTO) ceramics are prepared by the conventional solid-state reaction method under various sintering temperatures from 1000to1120°C at an interval of 10°C. Microstructures and crystalline structures examined scanning electronic microscopy x-ray diffraction, respectively. Dielectric properties complex impedances investigated within frequency range 40Hz–110MHz over temperature region room to 350°C. It has been disclosed that microstructures can be categorized into three...
The electrocatalytic activity of transition-metal (TM)-based catalysts is correlated with the spin states metal atoms. However, developing a way to manipulate remains great challenge. Using first-principles calculations, we first report crucial role exposed Mo atoms around an S-vacancy in dinitrogen reduction reaction on defective MoS2 nanosheets and propose novel strategy for regulating electronic moments by tuning single-atom promoter (SAP). Single TM adsorbed basal plane serve as SAPs via...
Dual-metal-site catalysts (DMSCs) have emerged as a frontier in heterogeneous catalysis, while the underlying relationships connecting their dual-site synergistic effects on catalytic performance remain unclear. Here we present comprehensive first-principles study of O2 activation and CO oxidation series N-coordinated DMSCs. We discovered that N3-coordinated-adjacent dual-metal model has stronger dynamic effects, leading to much higher activity than others investigated. Based this model,...
By performing density functional theory calculations, we have studied the CO pathway and non-CO of methanol oxidation on PtAu(111) bimetallic surface. is shown to possess larger adsorption energy surface than that pure Pt(111) surface, found be energetically more favorable pathway. These calculated results propose improved electrocatalytic activity PtAu catalysts for should attributed alternation in major reaction from Pt rather easier removal catalysts.
Spin manipulation of transition-metal catalysts has great potential in mimicking enzyme electronic structures to improve activity and/or selectivity. However, it remains a challenge manipulate room-temperature spin state catalytic centers. Herein, we report mechanical exfoliation strategy situ induce partial crossover from high-spin (s=5/2) low-spin (s=1/2) the ferric center. Due transition center, mixed-spin catalyst exhibits high CO yield 19.7 mmol g-1 with selectivity 91.6 %, much...
Graphene- or graphene oxide (GO)-supported metallic nanoparticles and single metal atom as potentially effective catalysts for chemical reactions have recently received extensive research interests. However, utilization in nanoparticle is limited atoms readily drift on the surface consequently form aggregated large particles, making practical applications limited. Here, we report ions directly immobilized GO a novel GO-supported single-ion catalyst chemiluminecence (CL) reactions. It found...
Polarized charges on dual-reactive centers of C<sub>2</sub>N-supported single-atom based transition metal ion catalysts promoting HCOOH dehydrogenation.
The remarkable chemical activity of metal single-atom catalysts (SACs) lies in their unique electronic states associated with the low-coordination nature sites. Yet, state manipulation normally requires direct contact other atoms, which inevitably changes environment. Herein, we found by first-principle calculations that a Co SAC for HCOOH dehydrogenation is appreciably enhanced via noncontact single atom promoter. A and Sn/Ge/Pb are anchored same cavity graphitic C2N monolayer....
We performed density functional theory (DFT) calculations to investigate the synergized O2 activation and CO oxidation by Ag8 cluster on TiO2(101) support. The excellent catalytic activity of interfacial Ag atoms in dissociation is ascribed positive polarized charges, upshift d-band center, assistance surface Ti5c atoms. then takes place via a two-step mechanism coupled with dissociation: (i) + → CO2 O (ii) CO2. synergistic effect activations reduces energy barrier (Ea) reaction (i),...
The versatile properties of bimetallic nanoparticles greatly expand the range catalyzed chemical reactions. We demonstrate that surface chemistry can be understood and predicted using a simple adsorbate-surface interaction descriptor relates charge polarization to reactivity. Our density functional theory studies O2 activation CO oxidation by Au7-Cu1 supported on TiO2(101) generated oxidized Cu atom (CuO x) efficiently inhibit aggregation active sites. Moreover, because strong dipole-dipole...
Application of aqueous zinc metal batteries (AZMBs) in large-scale new energy systems (NESs) is challenging owing to the growth dendrites and frequent side reactions. Here, this study proposes use Panthenol (PB) as an electrolyte additive AZMBs achieve highly reversible plating/stripping processes suppressed The PB structure rich polar groups, which led formation a strong hydrogen bonding network PB-H