A5035180123- Catalytic Processes in Materials Science
- Electrocatalysts for Energy Conversion
- Catalysts for Methane Reforming
- Catalysis and Oxidation Reactions
- Catalysis and Hydrodesulfurization Studies
- CO2 Reduction Techniques and Catalysts
- Advanced Photocatalysis Techniques
- Nanomaterials for catalytic reactions
- Ammonia Synthesis and Nitrogen Reduction
- Advanced Chemical Physics Studies
- Copper-based nanomaterials and applications
- Electrochemical Analysis and Applications
- Lung Cancer Research Studies
- Lung Cancer Treatments and Mutations
- MXene and MAX Phase Materials
- Advanced biosensing and bioanalysis techniques
- Hydrogen Storage and Materials
- Covalent Organic Framework Applications
- Advanced battery technologies research
- Geomechanics and Mining Engineering
- Carbon and Quantum Dots Applications
- Fuel Cells and Related Materials
- Nanopore and Nanochannel Transport Studies
- Cancer-related molecular mechanisms research
- Ionic liquids properties and applications
Dongguan University of Technology
2020-2024
Hebei Medical University
2022
Fourth Hospital of Hebei Medical University
2022
Dalian Institute of Chemical Physics
2011-2020
State Key Laboratory of Molecular Reaction Dynamics
2017-2020
Dynamique du noyau
2020
Donghua University
2020
Zhangzhou Municipal Hospital of Fujian Province
2011-2019
Fujian Medical University
2011-2019
Chinese Academy of Sciences
2010-2019
Abstract Trends in electrocatalytic activity of the oxygen evolution reaction (OER) are investigated on basis a large database HO* and HOO* adsorption energies oxide surfaces. The theoretical overpotential was calculated by applying standard density functional theory combination with computational hydrogen electrode (SHE) model. We showed that discovery universal scaling relation between vs HO*, it is possible to analyze free energy diagrams all oxides general way. This gave rise an volcano...
Coordinatively unsaturated ferrous (CUF) sites confined in nanosized matrices are active centers a wide range of enzyme and homogeneous catalytic reactions. Preparation the analogous at supported catalysts is great importance heterogeneous catalysis but remains challenge. On basis surface science measurements density functional calculations, we show that interface confinement effect can be used to stabilize CUF by taking advantage strong adhesion between oxides metal substrates. The...
Identifying the structure sensitivity of catalysts in reactions, such as Fischer–Tropsch synthesis from CO and H2 over cobalt catalysts, is an important yet challenging issue heterogeneous catalysis. Based on a first-principles kinetic study, we find for first time that activation hexagonal close-packed (HCP) Co not only has much higher intrinsic activity than face centered-cubic (FCC) but also prefers different reaction route, i.e., direct dissociation with HCP H-assisted FCC Co. The origin...
Progress in the field of electrocatalysis is often hampered by difficulty identifying active site on an electrode surface. Herein we combine theoretical analysis and electrochemical methods to identify surfaces a manganese oxide bi-functional catalyst for oxygen reduction reaction (ORR) evolution (OER). First, electrochemically characterize nanostructured α-Mn(2)O(3) find that it undergoes oxidation two potential regions: initially, between 0.5 V 0.8 V, region relevant ORR and, subsequently,...
The trends in adsorption energies of the intermediates oxygen reduction and evolution reactions on transition metals their oxides are smoothly captured by number outer electrons. This unique descriptor permits construction predictive adsorption-energy grids explains existence scaling relationships among these compounds.
Utilization of nonprecious transition metals for high alcohols synthesis is a great importance in heterogeneous catalysis. We synthesized successfully cobalt metal-carbide (Co–Co2C) catalysts, which present remarkable activity and selectivity alpha-alcohols via the Fischer–Tropsch reaction. The formation stable carbide Co–Co2C interface are found to be essential observed reactivity. Density functional theory calculations show that Co2C highly efficient CO nondissociative adsorption, behaving...
Abstract The oxygen evolution reaction (OER) on the rutile MTiO 2 (110) (M=V, Nb, Ta, Cr, Mo, W, Mn, Fe, Ru, Ir, Ni) surfaces was investigated by using density functional theory calculations. stability of different doped TiO systems analyzed. scaling relationship between binding energies OER intermediates (HOO* versus HO*) is found to follow essentially same trend as for undoped oxides. Our theoretical analysis shows a lower overpotential associated with than (110). activity Cr‐, Mo‐, Mn‐,...
Density functional theory has been used to study the effect of water on molecular (O2, O, and CO) adsorption, O2 dissociation, CO oxidation Ag(111) Au(111) surfaces. It is found that, though with atomic O facile both surfaces barriers less than 0.29 eV, considerable for dissociation (1.03 eV 1.97 Au(111)) weak adsorption reactants limit their overall reactivity. Our calculations show that can be stabilized by coadsorption via formation an H bond and/or interaction mediated through...
Ruthenium is a promising low-temperature catalyst for Fischer-Tropsch synthesis (FTS). However, its scarcity and modest specific activity limit widespread industrialization. We demonstrate here strategy tuning the crystal phase of catalysts to expose denser active sites higher mass-specific activity. Density functional theory calculations show that upon CO dissociation there are number open facets with barrier available on face-centered cubic (fcc) Ru but only few step edges lower...
Fischer–Tropsch synthesis (FTS) is an important catalytic process for liquid fuel generation, which converts coal/shale gas/biomass-derived syngas (a mixture of CO and H2) to oil. While FTS thermodynamically favored at low temperature, it desirable develop a new system that could allow working relatively reaction temperature. In this article, we present one-step hydrogenation–reduction route the Pt–Co nanoparticles (NPs) were found be excellent catalysts aqueous-phase 433 K. Coupling with...
Exploration of highly selective catalysts for the reverse water-gas shift reaction, which can serve as a pivotal stage transitioning abundant CO2 resources into chemicals or fuels, still remains great challenge. Here, we offer guideline about this matter on basis exploration evolution main intermediates during hydrogenation over library supported metal with density functional calculations. We identified that high selectivity toward reaction was correlated energy difference between...
Environmental and economic constraints necessitate further improvement of the activity selectivity dispersed Pd, Rh, Pt metals for use in NOx reduction. We present here a density functional theory plus U study NO reduction with CO catalyzed by single Pd1 atom embedded CeO2(111) (noted as Pd1/CeO2(111)). The complete catalytic cycle + → CO2 1/2N2, including competitive adsorption reactants, generation oxygen vacancy CO, formation N2O2* intermediates, scission N–O bonds, N2, is mapped out....
Electrochemical CO2 reduction (CO2R) powered by renewable energy to convert molecules into formate is of great interest. It still challenging develop an efficient CO2R catalyst with high selectivity. Herein, we adjust the adsorption states CO2– intermediates improve selectivity toward doping S Cu-based electrocatalysts. can be found that could stabilize reductive-state Cu as active site for CO2R. The vibration models within in situ Raman spectroscopy reveal improvement ascribed change state...
Conversion of carbon monoxide to high value-added ethylene with selectivity by traditional syngas conversion process is challenging because the limitation Anderson-Schulz-Flory distribution. Herein we report a direct electrocatalytic for highly selective production from CO reduction water over Cu catalysts at room temperature and ambient pressure. An unprecedented 52.7 % Faradaic efficiency formation achieved through optimization cathode structure facilitate diffusion surface electrode...
Abstract Traditional water–gas shift reaction provides one primary route for industrial production of clean-energy hydrogen. However, this process operates at high temperatures and pressures, requires additional separation H 2 from products containing CO , CH 4 residual CO. Herein, we report a room-temperature electrochemical direct purity hydrogen (over 99.99%) with faradaic efficiency approximately 100%. Through rational design anode structure to facilitate diffusion PtCu catalyst optimize...
HCO insertion into CHx exhibits superior or similar activity to CO and carbene coupling according DFT calculations, which thus reveal a new reaction channel for chain growth in syngas conversion. The picture shows schematically the lower barrier versus optimized transition state of CH2.
This paper reports chiral N-acetyl-L-cysteine capped gold nanoparticles for colorimetric enantioselective detection and enrichment of L-tyrosine. Via centrifugation, L-tyrosine can be separated from the solution, which provided a potential application separation amino acids.
1,2-bis-(2-pyren-1-ylmethylamino-ethoxy) ethane (NPEY) was synthesized and brought to the surface of graphene nanosheets (GNs) via π-π stacking, which provided a simple convenient route for processing "turn-on" fluorescent sensor by simply mixing diluted aqueous solutions both components. The NPEY modified (NPEY-GNs) not only allows good selectivity toward Mn(2+) with detection limit 4.6 × 10(-5) M, but also shows response in vitro living cells. These sensing capabilities NPEY-GNs cells make...
Open AccessCCS ChemistryRESEARCH ARTICLE1 Nov 2021Synthesis of Iron-Carbide Nanoparticles: Identification the Active Phase and Mechanism Fe-Based Fischer–Tropsch Synthesis Huabo Zhao†, Jin-Xun Liu†, Ce Yang†, Siyu Yao, Hai-Yan Su, Zirui Gao, Mei Dong, Junhu Wang, Alexandre I. Rykov, Jianguo Yanglong Hou, Wei-Xue Li Ding Ma Zhao† College Chemistry Molecular Engineering, Peking University, Beijing 100871 , Liu† Department Chemical Physics, School Materials Science, Hefei National Laboratory...
Tunable surface: The surface structure of the Fe-Pt bimetallic catalyst can be reversibly modulated between iron-oxide-rich Pt and Pt-skin with subsurface Fe via alternating reduction oxidation treatments (see figure). regenerated active is in reactions involving CO and/or O.
C2 oxygenate (acetaldehyde, ethanol, etc.) formation from syngas (CO + H2) is an important industrial process for the production of clean liquid energy fuels and valuable chemical feedstocks that are catalyzed industrially by Rh modified with Mn Fe, etc. In effort to identify catalysts based on less expensive metals higher selectivity, density functional theory (DFT) calculations were performed tune relative activity selectivity-determining steps, i.e., CO insertion in CHx (x = 1, 2, 3)...
Identification of the active sites in heterogeneous catalysis is important for a mechanistic understanding structure–reactivity relationship and rationale design new catalysts, but remains challenging. Among others, boundaries at metal nanoparticles supported oxides were found to be attributed various catalytic reactions. To reveal nature boundaries, role inverse 3d transition-metal oxide nanoislands on Pt(111) low-temperature CO oxidation was studied by density functional theory...