A5039909642- Catalytic Processes in Materials Science
- Advanced Photocatalysis Techniques
- Electrocatalysts for Energy Conversion
- 2D Materials and Applications
- Catalysis and Hydrodesulfurization Studies
- Metal-Organic Frameworks: Synthesis and Applications
- MXene and MAX Phase Materials
- Carbon Dioxide Capture Technologies
- Copper-based nanomaterials and applications
- Advanced Chemical Physics Studies
- Ammonia Synthesis and Nitrogen Reduction
- Machine Learning in Materials Science
- Advancements in Battery Materials
- Catalysis and Oxidation Reactions
- Carbon dioxide utilization in catalysis
- Phase Equilibria and Thermodynamics
- Gas Sensing Nanomaterials and Sensors
- Laser-Matter Interactions and Applications
- Graphene research and applications
- nanoparticles nucleation surface interactions
- Nanocluster Synthesis and Applications
- Advancements in Solid Oxide Fuel Cells
- Catalysts for Methane Reforming
- Covalent Organic Framework Applications
- Advanced Battery Materials and Technologies
China University of Petroleum, East China
2015-2024
Weifang Medical University
2024
Qingdao Center of Resource Chemistry and New Materials
2014
China University of Petroleum, Beijing
2009-2014
Young Invincibles
2011
Jilin University
2004
Self-consistent periodic density functional theory (PW91-GGA) calculations are employed to study the oxidation of methanol on PtRu(111). Geometries and energies for all intermediates involved analyzed, network is mapped out illustrate reaction mechanism. On PtRu(111), Ru atoms with less electronegativity more favorable binding adsorbates than Pt atoms. Alloying weakens bond CO Pt, but strengthens Ru. All possible pathways through initial C–H, O–H, C–O scissions considered. The O–H scission...
Two-dimensional heterostructure manipulation is promising to overcome the high recombination rates and limited redox abilities of photogenerated electron-hole pairs in a single photocatalyst. The built-in electric field (Ehetero) type-II heterojunction normally unfavorable for desired charge transfer, which an important but easily neglected issue that needs be solved. Here, on basis density functional theory (DFT) nonadiabatic molecular dynamics (NAMD) calculations, we obtain band alignment...
Effective bifunctional catalysts are needed for the two main processes in metal-air batteries (oxygen evolution reaction and oxygen reduction (OER/ORR)) to increase efficiency. Herein, we systematically investigate stability, electronic structure, catalytic performance of OER/ORR two-dimensional (2D) conducting metal-organic frameworks (MOFs) M3(C6Se6)2 (M = Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zr, Nb, Mo, Ru, Rh, Pd, Ir, Pt) by first-principles calculations. The results show that Co3(C6Se6)2 has...
Abstract Background The association between obstructive sleep apnea syndrome (OSAS) and mortality has not been extensively researched among individuals with varying diabetic status. This study aimed to compare the relationship of OSAS all‐cause cause‐specific in US or without diabetes based on data from National Health Nutrition Examination Survey (NHANES). Methods included participants NHANES 2005–2008 2015–2018 cycles follow‐up information. (OSAS.MAP10) was estimated questionnaire. Hazard...
A combination of grand canonical Monte Carlo (GCMC) and density functional theory (DFT) simulations was used to investigate the effect modified metal center in ligand for CO2 capture novel Zr-based porphyrinic metal–organic frameworks (PCN-224-Ms, M = Mg, Fe, Co, Ni, Mn, Zr). The results show that MTCPP ligands (TCPP tetrakis(4-carboxyphenyl)porphyrin) provide more favorable adsorption sites than inorganic Zr6 nodes molecules. modification has a remarkable on single-component compared CH4...
This work offers a potential method for developing brand-new, highly effective photocatalysts water splitting via tuning chemical composition based on available parent M 2 X 3 materials.
The catalytic activities of single-atom catalysts (SACs) are strongly influenced by the local chemical environments their substrates, which electronic structures SACs can be effectively tuned. Together with freedom available reactive metallic centers, it would feasible to maximize performance means a synergetic optimization in space spanned features both substrate and center. In this work, using first-principles calculations, we systematically assessed effect between geometric/electronic...
The activation of ethanol and methanol by VO2(+) in gas phase has been theoretically investigated using density functional theory (DFT). For the VO2(+)/ethanol system, energy (ΔE) is found to follow order ΔE(C(β)-H) < ΔE(C(α)-H) ≈ ΔE(O-H). Loss methyl glycol occurs respectively via O-H C(β)-H activation, while acetaldehyde elimination proceeds through two comparable C(α)-H activations yielding both VO(H2O)(+) V(OH)2(+). water not only gives rise VO(CH3CHO)(+) but also forms VO2(C2H4)(+)...
The geometrical and electronic structures photocatalytic performance of subnanometer Ag<sub>n</sub> clusters (<italic>n</italic> = 2–6) deposited on AgBr(110) are studied under the framework density functional theory (DFT) plus Hubbard U contributions.
Understanding the active sites of metal/oxide catalysts is great significance in heterogeneous catalysis. In this work, we performed periodic density functional theory calculations to study C–S bond activation CH3SH on Pt/α-Al2O3 catalysts. Five different types were investigated, which are single Pt-atom site Pt1/α-Al2O3, Pt(111) Pt slab/α-Al2O3, and top-edge, interface, atop-Al nanorod/α-Al2O3, respectively. contrast common thought that lower-coordinated atoms at surface small metal...
The electronic states and optical properties of atomic Ag on AgBr photocatalyst surfaces have been investigated using density functional theory plus Hubbard <italic>U</italic> contributions.
The one-dimensional time-independent Schrödinger equation is transformed into a Hamiltonian canonical by means of the Legendre transformation, then symplectic schemes and new shooting method extended to eigenvalues equation. applied calculations harmonic oscillator, an anharmonic oscillator hydrogen atom. numerical results are in good agreement with exact ones.