Yanhui Yang

Yanhui Yang
Nanjing Tech University · Institute of Advanced Synthesis

Doctor of Philosophy

About

264
Publications
34,355
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Introduction

Publications

Publications (264)
Article
A Ni/Zr–La2O2CO3 catalyst with interfaces between Ni metal and Zr–modified carbonate support was used for atmospheric CO2 methanation reaction, exhibiting 81% conversion and 99.6% CH4 selectivity at 300 oC. The Zr⁴⁺ ions incorporated in La2O2CO3 lattices properly strengthened the Ni–carbonate interaction for enhancing the Ni dispersion and hydrogen...
Article
Aqueous phase hydrogenative rearrangement of furfural (FAL) to cyclopentanone (CPO) via furfuryl alcohol (FOL) has been studied over Pd catalysts supported on H–ZSM–5 zeolites. Pd states, zeolite properties and reaction condition parameters were optimized, affording 98% selectivity and 120 h⁻¹ specific reaction rate over 2% Pd/H–ZSM–5(25) catalyst...
Article
The metal oxide promoters remarkably enhance the catalytic activity of supported Pt catalysts in the glycerol oxidation toward glyceric acid, whereas the primary factor that metal oxide promotes the reaction, as well as the kinetics relevant step remain indistinct. Herein, manganese dioxide (MnO2) is chosen as a model to uncover the role of promote...
Article
Full-text available
Abstract In the global attempt to reduce carbon footprint toward sustainability, the chemical and petrochemical industry faces the problem to replace the fossil feedstock with renewable resources, reduce energy consumption and to intensify and integrate the processes to be more carbon efficient. Biomass containing plentiful and renewable carbon res...
Article
In this activity article, team members of Yanhui Yang (professor at the School of Chemistry and Molecular Engineering at the Nanjing Tech University) and Daniel E. Resasco (professor at the School of Chemical, Biological, and Materials Engineering at the University of Oklahoma) elaborate on the decisive role of the structure and topology of the cat...
Article
In this activity article, team members of Daniel E. Resasco (professor at the School of Chemical, Biological, and Materials Engineering at the University of Oklahoma) and Yanhui Yang (professor at the School of Chemistry and Molecular Engineering at the Nanjing Tech University) discuss the promoting or inhibiting effects of water for a given cataly...
Article
The effect of a medium bandgap polymer doped into conventional binary heterojunction solar cells is investigated for ternary solar cells, which display different characteristics compared with traditional materials. First, the charge separation and recombination at the multi-interface (double donors/single acceptor) and the charge transport between...
Article
Carbonate-modified metal-support interfaces allow Ru/MnCO3 catalyst to exhibit over 99% selectivity, great specific activity and long-term anti-CO poisoning stability in atmospheric CO2 methanation. As a contrast, Ru/MnO catalyst with metal-oxide interfaces prefers reverse water-gas shift rather than methanation route, along with a remarkably lower...
Article
[email protected]–41 catalysts with and without hydrogen pre–reduction treatments are prepared for catalyzing non–oxidative propane dehydrogenation (PDH) to propylene. Multi–stage migration of framework Co²⁺ into extra–framework Co⁰ species can be achieved by the pre–reduction. The location and chemical states of Co species in catalysts are related...
Article
Catalytic non-oxidative direct dehydrogenation of light alkanes serves as an effective reinforcement to selectively produce the corresponding olefins, and the heterogeneous metals and metal oxides, not limited to the commercially used Pt- and Cr-based catalysts, are widely investigated to enhance the efficiency. In this review, we outline the progr...
Article
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Herein, hydrated WO3 was synthesized by hydrothermal method, and the relationship between its structure and acidity was explored. The numbers of Brønsted acid sites (BAS) and Lewis acid sites (LAS) can be modulated by adjusting the lattice water content of WO3·nH2O. Mechanism studies shown that the density of BAS and diffusion effect have a synergi...
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To investigate the effect of polymerization (n = 1, 2, 3, and 4) on the charge-transfer (CT) mechanisms in the one (two)-photon absorption (OPA and TPA) process of D-A-type triphenylamine derivatives, charge density difference is used to graphically represent the CT characteristics. A transition density matrix is utilized to reveal the direction of...
Article
The evolution of the interface and interaction of h-BN and graphene/h-BN (Gr/h-BN) on Cu(111)–Ni and Ni(111)–Cu surface alloys versus the Ni/Cu atomic percentage on the alloy surface were comparatively studied by the DFT-D2 method, including the critical long-range van der Waals forces. Our results showed that the interaction strength and interface...
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A comprehensive prediction for molecular power conversion efficiency and designing novel sensitizers are effective strategies for preparing highly efficient dye-sensitized solar cell devices. In this work, four high-efficiency D-π-A type triazatruxene (TAT) based organic dyes have been designed by changing spacers and anchoring groups of the refere...
Article
The oxidation of 5-Hydroxymethylfurfural (HMF) to 2, 5-furandicarboxylic acid (FDCA) is one of the most attractive reactions to establish a sustainable chemical process based on biomass resources. In this work,...
Article
The effects of Si-additive modification have been investigated in the non-oxidative propane dehydrogenation (PDH) over γ-Al2O3 sheet-supported isolate Co²⁺ catalysts. The Si addition cannot change the nano-sheet structure and tetrahedral Co²⁺ coordination of the Co catalysts, nonetheless, it introduces a number of moderate-strength acid sites by th...
Article
CuMn2O4 spinel oxide was prepared by the freezing-assisted sol-gel method and attempted in the aerobic oxidation of 5-hydroxylmethylfurfural (HMF) toward 2,5-furandicarboxylic acid (FDCA) in water solvent. The highest FDCA yield (92.1%) over CuMn2O4 spinel oxide was achieved and the catalyst could be regenerated by calcination in air after the sixt...
Article
To further improve the pyrenyl-contained derivatives two-photon absorption (TPA) and third-order nonlinear optical (NLO) properties, three steps of optimization are employed based on experimental molecule PCVS-B: heteroatomic substitution, exchanging the position of double bonds and adding a branch. The contributions of π electrons to localized orb...
Article
The structure, stability, electronic and magnetic properties of 13-, 33- and 55-atom Pd, Pt monometallic and bimetallic core-shell nanoparticles (BCSNPs) were investigated using the density functional theory calculations. The results showed that [email protected] BCSNPs with a Pd surface-shell are thermodynamically more favorable than [email protec...
Article
Highly selective liquid-phase hydrogenation of furfural was efficiently catalyzed by PtFe alloy nanoparticles supported on CeO2. An initial reaction rate at ~1500 h-1, a near 100% selectivity towards furfuryl alcohol, and a satisfactory recycling stability were achieved on Pt3Fe/CeO2 catalyst. Based on the well-established knowledge of the modifica...
Article
Anisotropic MnO2 nanostructures, including α-phase nanowire, α-phase nanorod, δ-phase nanosheet, α + δ-phase nanowire, and amorphous floccule, were synthesized by a simple hydrothermal method through adjusting the pH of the precursor solution and using different counterions. The catalytic properties of the as-synthesized MnO2 nanomaterials in the s...
Article
A series of iron oxides decorated platinum nanoparticles supported on reduced graphene oxide (rGO) were designed and synthesized by different methods, and attempted as catalysts for the aerobic oxidation of glycerol. The intrinsic activities of these Pt-based catalysts were found strongly depended on the electron enrichment of Pt nanoparticles. Pt-...
Article
The interaction between metal and support is critical for CO2 methanation reaction over supported Ni catalysts. This work provides a modification strategy using surface carbonate species for promoting the catalytic performances of lanthana-supported Ni catalyst. The carbonate-modified Ni/La2O2CO3 catalyst displays a superior catalytic activity, sta...
Article
Catalyst deactivation is one of the most important issues in heterogeneous catalysis. Constructing a stable nanoscale structure that maintains efficient activity and prolonged stability under redox conditions for catalysis, particularly hydrogenation reactions, remains attractive albert the flourishing nanoscience. This work presents a facile route...
Article
Full-text available
Five D-π-A-A type of heterocyclic polycyclic aromatic hydrocarbons (hetero-PAHs) organic molecules with quinacridone (QA) derivatives as the core bridge connected with different donor groups of triarylamine (T), indoline derivative (W), and carbazole (K) and the auxiliary acceptor groups benzobisthiadiazole (B) and furan (F) have been designed. The...
Article
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The main goal of this work is to investigate the effects of a graphene layer between the photosensitive layer and semiconductor substrates on the electron transport performance of dye-sensitized solar cells from the perspective of intramolecular arrangement and interfaces. The benzothiadiazole sensitizer YKP-88 is used as the photosensitive layer a...
Article
The heterogeneous hydrogenation of α, β-unsaturated compounds requires understanding of structure-activity relationship of metallic catalysts in consideration of solvent-mediated processes. In this work, CoAl-hydrotalcites (CoAl-HTs)-supported Pt nanoparticle catalyst is employed to study the effect of solvent water and HTs interlayer water in aque...
Article
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In this minireview, electro-catalytic activation of some representative alcohols and greenhouse gases CO2 are taken as examples to comprehensively analyze the state of the art of electrocatalysis, and then recent research progress in the characterization techniques for electrocatalysis are also summarized, and several viewpoints on the further deve...
Article
This report describes a facile strategy to enhance the catalytic selecticity by tuning the pore sizes of metal–organic frameworks (MOFs) in nanoparticles (NPs)/MOF composite catalysts. A general post-synthetic modification method was used to adjust the pore sizes of MOFs by using anhydrides with different chain lengths to react with amino groups in...
Article
The main purpose of this work is to explore the effect of graphene quantum dots (GR) filling the photosensitive layer. The Multi-branches dye JH-1 as the photoactive layer material was used to analyze the non-negligible role of graphene quantum dots from the perspectives of optimized structure, electrochemical parameters, optical properties, non-li...
Article
The application of continuous flow reactor in the synthesis of materials with controlled properties has attracted significant attentions in recent years. In this work, we demonstrated that surface functionalities of silica can be tuned with the aid of a segmented continuous flow reactor (SCFR). Infrared spectra showed that silica surface had a vari...
Article
Site-selective deoxygenation of hydroxyl groups represents essential processes to access valuable functionalized bio-based compounds with industrial potential. One of the challenging tasks in this context is to convert biodiesel-derived glycerol in the presence of abundant water directly to 1,3-propanediol (1,3-PDO), a key component of the emerging...
Article
The reduction of carbon dioxide to methane by hydrogen (“CO2 methanation”) using renewable energy is a promising process for recycling CO2. Better catalysts and better reactors are both required for the practical application of CO2 methanation. This study examines how the operating parameters affect CO2 methanation in a highly efficient fluidized-b...
Article
The CeO2-supported ternary RuSnB catalysts were synthesized by incipient wetness impregnation procedures and applied in hydrogenation of cinnamaldehyde in pure water as the solvent. A synergy effect between Ru-based catalysts and water molecules has afforded the efficiently selective transformation of cinnamaldehyde to cinnamyl alcohol with the sat...
Article
Anilines as important intermediates for both organic synthesis and industrial manufactory are densely substituted with a variety of functional moieties, and the transformation of nitroarenes into corresponding anilines requires catalytically selective hydrogenation catalyst. Herein, we describe a simple pyrolysis strategy to prepare cobalt catalyst...
Article
Carbon dioxide (CO 2 )methanation, which is the reduction of carbon dioxide to methane by hydrogen generated from renewable energy, is a promising process for carbon recycling. Towards large-scale implementation, (i)fluidized beds, which have excellent heat transfer, are promising to perform the highly exothermic reaction; and (ii)catalysts suitabl...
Article
The three organic dye molecules (JY31, JY32 and JY33) were applied to the photoactive layer in solar cells. Photophysical and photochemical characteristic have been investigated with natural bond orbital (NBO), frontier molecular orbital, ionization potentials, electron affinities, absorption properties, reorganization energies, static first hyperp...
Article
In recent years, machine learning (ML) has been extensively attempted on all sections in development of functional materials such as material discovery, determination of experimental factors for the discovered materials, and tuning experimental factors to produce the selected materials. Design of experiment (DoE) and response surface methodology (R...
Article
Adlayer-Substrate interfacial interactions play a crucial role in the epitaxial growth of in-plane or vertical-stacked graphene/h-BN (G/h-BN) heterostructures on metal substrates. Herein, the interface and interactions of G/h-BN on Ni(111) and Cu(111) were comparatively studied using the DFT-D2 method of Grimme, including the critical long-range va...
Article
Nitrogen dopants of carbon materials remarkably improve the stability and tune catalytic performance of supported metal nanoparticles. However, it is still controversial how the Pd-N metal-support-interaction (MSI) influences the catalysis. Herein, density function theory (DFT) calculation and X-ray photoelectron spectroscopy (XPS) were combined to...
Article
In this paper, we experimentally investigated photoelectric properties of two indoline dyes (CA2 and CA3, with different conjugated length space and same acceptor of cyanoacrylic acid), and global evaluated models (GEM) were developed based on experimental results (developed normal model based on transient spectrum results) and theoretical normal m...
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Full-text available
Nitrogen-doped carbon materials (NCs) are extensively studied for the oxygen reduction reaction(ORR). However, the nature of active sites of pyridinic nitrogen(NP) or graphitic nitrogen(NG) on NCs is still under debate. Herein, we demonstrated that the ORR activity of NCs in alkaline media depended on the electronic synergism between NP and NG, rat...
Article
Bimetallic core-shell nanoparticles (CSNPs) often exhibit excellent and tunable properties, depending on their composition, sizes, morphology, atomic arrangement, thickness, and sequence of both core and shell. In this study, the geometrical structure, thermodynamic stability, chemical activity, electronic and magnetic properties, and catalytic act...
Article
Comprehensive mechanistic insights into the aqueous phase hydrogenolysis of glycerol by the ReOx-Ir catalyst were obtained by combining density functional theory (DFT) calculations with batch reaction experiments, and detailed characterization of the catalysts using XRD, XPS and FTIR techniques. The role and contribution of the aqueous acidic react...
Article
An effective one-pot process of synthesizing 2,5-diformylfuran (DFF) directly from fructose was accomplished over carbon sphere (CS) supported molybdenum oxides (MoOx/CS) catalysts. The MoOx/CS catalyst was firstly prepared by a glucose hydrothermal carbonization method and subsequently annealed under different atmospheres. The annealing treatment...
Article
Full-text available
This paper theoretically simulated (using DFT and TD-DFT in N,N-dimethylformamide (DMF) solvent) the photodynamic properties of three non-metallic dye molecules with D-π-A1-π-A2 structure. The total photoelectric conversion efficiency (PCE) could be evaluated by the following parameters: the geometric structures, the electronic structures, and the...
Article
Vanadium dioxide (VO2) embedded mesoporous carbon spheres (V-CS) were synthesized by a facile hydrothermal method followed by post thermal treatments in air. The V-CS materials were used as catalysts in the aerobic oxidation of 5-hydroxymethylfurfural (HMF) to 2,5-diformylfuran (DFF) using atmospheric oxygen as the oxidant. The effect of reaction t...
Article
Transition metal oxides are potential alternatives to precious metal catalysts for oxidation reactions. Among these earth abundant oxide catalysts, cobalt- or manganese-based spinel oxides have attracted consistent interest because of their superior catalytic performances. It has been found that the octahedral sites in spinels are responsible for t...
Article
Full-text available
Tetrabromophenol blue and Bromoxylenol blue as the sensitizers of dye-sensitized solar cells (DSSCs) are measured in experiments. In order to better understand the photoelectrical properties of the two dyes, we obtain the UV-Vis spectra, fluorescence spectra, and current-voltage characteristics. The frontier molecular orbital, energy levels, the fi...
Article
Y2O3 supported Ni catalysts were prepared from different Y precursors. The catalysts synthesized via Y4O(OH)9(NO3) and YO(NO3) as precursors exhibit superior activity in CO2 methanation reaction compared to the catalysts prepared by direct impregnation of Y2O3. YO(NO3) acts as a unique matrix to afford anchoring sites to interact with Ni²⁺ ions, le...
Article
2,5-furandicarboxylic acid (FDCA) is an environmental friendly substitution for oil dependent PET polymers, which can obtain from the carbohydrate-derived 5-hydroxymethylfurfural (HMF). A Fe3O4 decorated reduced graphene oxide supporting platinum nanocatalyst (Pt/Fe3O4/rGO) was prepared and applied on FDCA synthesis from HMF oxidation in base-free...
Article
The site‐selective reaction of a multifunctional linear molecule requires a suitable catalyst possessing both uniform narrow channel to limit the molecule rotation and a designed active site in the channel. Recently, nanoparticles (NPs) were incorporated in metal–organic frameworks (MOFs) with the tailorable porosity and ordered nanochannel, which...
Article
Wet torrefaction (WT) is a sustainable subcritical water pretreatment technology to upgrade moist biomass into hydrochar solid fuel with superior fuel properties with the avoidance of energy-intensive conventional thermal drying. In order to obtain a holistic understanding of WT processing system, this review has comprehensively discussed recent ad...
Article
The molecular structures and optoelectronic properties of single/double-anchoring phenothiazine-based dyes (DCE1/DCE2) were calculated based on density functional theory (DFT) and time-dependent DFT (TD-DFT). There are two primary objectives: one is to study the influence of different number anchoring types on the overall efficiency, and the other...
Article
Full-text available
A low band gap polymer, PTTDPP-DT-DTT, was studied using density functional theory and time-dependent density functional theory to obtain geometric structures, frontier molecular orbitals, ionization potentials, electron affinities, optical absorption and charge transfer properties in the application of solar cells. Marcus theory was used to calcul...
Article
In traditional steam reforming of CH4, the CH4 conversion and its selectivity to CO and H2 are thermodynamically limited. In this work, we designed a series of Ni-Fe redox catalysts with varying Ni/Fe ratios. The Ni-Fe redox catalysts could function as excellent oxygen carriers to selectively convert CH4 to syngas via chemical looping. The selectiv...
Article
Two D–D–π–A organic dyes (M45, M46) with dithieno[3,2-b:2′,3′-d]pyrrole (DTP) units as election donors in two perpendicular directions, were investigated using density functional theory (DFT) and time-dependent DFT. The ground-state geometries, the absorption, the electronic structures, the charge density difference and molecular electrostatic pote...
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Full-text available
The development of non-fullerene small molecule as electron acceptors is critical for overcoming the shortcomings of fullerene and its derivatives (such as limited absorption of light, poor morphological stability and high cost). We investigated the electronic and optical properties of the two selected promising non-fullerene acceptors (NFAs), IDIC...
Article
A series of protonated molybdenum trioxide and nitrogen-doped carbon (Mo-HNC) were prepared through a facile method and applied as a bifunctional catalyst for the direct synthesis of 2,5-diformylfuran (DFF) from fructose. The molybdenum trioxide loading amount is a key factor either for the synthesis of the catalyst or for the catalytic performance...
Article
Expedition of electron transfer efficiency and optimization of surface reactant adsorption products desorption processes are two main challenges for developing non-noble catalysts in the oxygen reduction reaction (ORR) and CO2 reduction reaction (CRR). A heterojunction prototype on Co3S4@Co3O4 core–shell octahedron structure is established via hydr...
Article
A series of A-D-π-D-A metal-free dyes (MA-201 – MA-206) have been designed based on MA-2 by introducing different π-spacers. We use density functional theory (DFT) and time dependent DFT to calculate some important parameters, which influence the short circuit current density and open circuit photovoltage to evaluate the performance of the dye. The...
Article
It is important to understand the interface and interaction among the graphene layer, TiC(111) interlayer, and SiC(0001 @#x0305;) substrates in epitaxial growth of graphene on SiC substrates. In this study, the fully relaxed interfaces comprising up to 3-layer TiC(111) coatings on the SiC(0001 @#x0305;) as well as graphene layers interactions with...
Article
Catalytic pyrolysis of mixed plastics including high density polyethylene (HDPE), polystyrene (PS), polypropylene (PP), and PET (polyethylene terephthalate) has been performed in presence of a series of modified pillared clays (PILC) and Al-PILC. The catalysts were well characterized by BET, FTIR of pyridine adsorption, XRD, SEM, TEM/EDX. The effec...
Article
The sulfur atoms on TIB were replaced by oxygen, nitrogen, phosphorus, silicon and selenium atoms to design a serial of new molecules. The bond lengths, dihedral angles, energy levels and energy gaps, ionization potentials, electron affinities, frontier molecular orbitals, absorption and fluorescence spectrums, reorganization energies and charge tr...
Article
Chemical looping combustion offers a solution to achieve carbon capture with minimal energy penalty and significantly reduced NOx formation. The design and synthesis of oxygen carriers play an important role in the advancement of chemical looping combustion. In this investigation, Mg-Ni-Al-O oxygen carriers were synthesised using layered double hyd...
Article
The influence of catalyst synthesis strategy, including ethylene glycol (EG) reduction, sodium borohydride reduction and impregnation-H2-reduction, on the metal-support-interaction of Pt on nitrogen-doped carbon nanotubes (Pt/NCNTs) was systematically investigated and summarized. The catalytic performances were explored in the electro-oxidation rea...