Yong-Wang Li

Chinese Academy of Sciences | CAS · Synfuels China

Abstract: In the indirect coal liquefaction process of high temperature slurry bed Fischer-Tropsch (F-T) synthesis reactor, a certain amount of Fischer-Tropsch synthesis residue wax containing hydrocarbons, Fischer-Tropsch catalysts and filter additives is often produced from the liquid-solid separation unit and Fischer-Tropsch reactor itself. The...

Waste paper and waste plastics from municipal organic solid waste are potential feedstocks that can be converted into energy. In this study, we performed co-pyrolysis of waste cartons and waste plastic bottles (PP and PE) in a microwave reactor and analyzed the effect of synergy on the product by FT-IR, elemental analysis, GC and GC/MS. The results...

Chemical-disordered materials have a wide range of applications whereas the determination of their structures is one of the most important and challenging problems. Traditional methods are extremely inefficient or intractable for large systems due to the notorious exponential-wall issue that the number of possible configurations increase exponentia...

The direct coal liquefaction process usually produces a liquefaction residue of about 30% of its coal feed. The effective utilization of the coal liquefaction residue (CLR), which contains about 80% organic matter, is of great significance for improving the oil yield of the direct liquefaction process and reducing the amount of pollution emitted fr...

The superior properties of specific ionic liquids (ILs), such as negligible volatility, high thermal stability, flexible designability, and their affinity to capture CO2, make them an attractive alternative to chemical and physical solvents that are currently used in CO2 capture processes. However, a limitation to use ILs for industrial CO2 capture...

In petrochemical industry, zeolites as solid acid catalysts play an important role and Y zeolites with high surface area and large pore openings are mainly used for catalytic cracking. Aiming at the problem that the specific positions of Al atoms in zeolites cannot be accurately distinguished experimentally and the acidity strength can only be stud...

To better understand the metal-support interaction and structure–activity relationship, we computed the mechanisms of CO2 hydrogenation to CH4 and CH3OH on ZrO2 supported Ni catalyst. On a supported irregular Ni13 cluster, which exhibits a balanced metal–metal and metal-support interaction with surface Zr and O atoms covered, two preferred routes [...

The removal of surface oxygen adsorbed on iron carbides is essential to protect the nanoparticle from oxidation in heterogeneous catalysis. Herein, we explored the removal of pre-adsorbed oxygen on seven facets of χ-Fe5C2, and four pathways including both direct and indirect routes for generating H2O and CO2 were investigated. The removal mechanism...

The temperature of free outer space of universe is about 3K, and this is currently all we know more correctly about the free space in the universe. Previously, I have checked the darkmatter assumed as the neutrons at its ground state at 3K to estimate the moving velocity of the particles that we cannot detected currently. We used the Boltzman law t...

The temperature of free outer space of universe is about 3K, and this is currently all we know more correctly about the free space in the universe. Previously, I have checked the darkmatter assumed as the neutrons at its ground state at 3K to estimate the moving velocity of the particles that we cannot detected currently. We used the Boltzman law t...

When I am doing chemistry in an important chemical synthesis called Fischer-Tropsch synthesis I find especially the catalysis of this synthesis has been a long hard story. For practical applications, which aims at synthesis of liquid hydrocarbon from CO and H2, we have repeatedly tried many metal compounds for a workable Fischer-Tropsch synthesis c...

Polyethylene production through catalytic ethylene polymerization is one of the most common processes in the chemical industry. The popular Cossee-Arlman mechanism hypothesizes that the ethylene be directly inserted into the metal–carbon bond during chain growth, which has been awaiting microscopic and spatiotemporal experimental confirmation. Here...

Recent conflicts between Synfules China and its major shareholder made many difficulties in keeping the scientific development activities in this nice platform. I am struggling for a relatively free research and development environment for many years, our major shareholder are becoming not happy with this situation-they want us to make money for th...

In heterogeneous catalysis, the interaction between adsorbates and substrate surface plays an important role on surface structure evolution and even the reaction mechanism. Herein, unified DFT calculation and ab initio atomistic thermodynamics were adopted to explore the interaction between hydrogen and multiple Fe5C2 surfaces. The computation indi...

The combination of Fe(OTf)2 with N‐methyl bis(picolylamine) (Me‐bpa) L7 enables epoxidation of linear olefins including terminal, internal, and cyclic ones, using hydrogen peroxide as terminal oxidant under mild conditions. In the presence of picolinic acid as additive improved yields of epoxides up to 75 % have been achieved. Iron catalysis: A con...

Comprehending deactivation mechanisms and constructing durable Fe-based catalysts remain a substantial challenge for Fischer-Tropsch synthesis. In this contribution, the effects of Sn promoter on the structure and catalytic performance of Fe-based catalysts were investigated systematically. The catalytic stability was enhanced significantly for 100...

Due to the nonrenewable nature of coal and uncompetitive market value, developing advanced FTS techniques for industrialization remains one of the research frontiers in heterogeneous catalysis. In this review, we present a brief introduction of the reaction pathways that directly convert syngas to olefins/aromatics via Fischer-Tropsch synthesis. Ba...

The size is a critical parameter determining many properties of nanoparticle catalysis. Sintering frequently occurs with fast kinetics, which poses a grand challenge in understanding the complex catalysis processes. Here, we systematically investigate the structure-activity relationship of FexCy catalysts, including Fe2C, Fe5C2, Fe3C, Fe4C and pure...

Titanium silicalite (TS-1) zeolites with different distribution of Ti species were synthesized through altering different amounts of (NH4)2SO4 as crystallization-mediating agent. The distribution of titanium species of TS-1-X samples (X represents the molar ratio of (NH4)2SO4 to SiO2) was systematically investigated via ICP-AES, FT-IR, UV-vis, UV-R...

At present, the catalytic conversion of carbon-containing resources remains a major challenge faced during the economic growth and energy mix adjustment around the world. The development of catalysts with high efficiency for the conversion of carbon-containing resources is one of the major solutions to the energy and environmental problems. During...

The water–gas shift (WGS) reaction is an industrially important source of pure hydrogen (H2) at the expense of carbon monoxide and water1,2. This reaction is of interest for fuel-cell applications, but requires WGS catalysts that are durable and highly active at low temperatures³. Here we demonstrate that the structure (Pt1–Ptn)/α-MoC, where isolat...

Methanol-water reforming is a promising solution for H2 production/transportation in stationary and mobile hydrogen applications. Developing inexpensive catalysts with sufficiently high activity, selectivity, and stability remains challenging. In this paper, nickel-supported over face-centered cubic (fcc) phase α-MoC has been discovered to exhibit...

When I am doing chemistry in an important chemical synthesis called Fischer-Tropsch synthesis I find especially the catalysis of this synthesis has been a long hard story. For practical applications, which aims at synthesis of liquid hydrocarbon from CO and H2, we have repeatedly tried many metal compounds for a workable Fischer-Tropsch synthesis c...

Experimental improvement on the suppression of coke deposition remains a substantial challenge in iron-catalyzed Fischer-Tropsch Synthesis. Here, we performed a thorough study to provide in-depth understanding of the coking resistant as well as intrinsic promotive effect of boron oxide on the iron-based catalysts, by excluding the possible interfer...

Periodic density functional theory calculations were employed to study the mechanisms of H2O dissociative adsorption on the Ni(211) surface at different coverages. Due to stronger H-bonding, H2O clustering is more favored than direct Ni-O interaction. The first dissociation step has a lower barrier and is much more exothermic than the second dissoc...

The reaction mechanisms of the dehydrogenation and retrosynthesis of alkanes, the consecutive dissociation of methane, ethane, ethene and ethyne, as well as propane, propene and propyne, on the fcc Ru(111) surface has been computed.

Stroke is associated with high mortality and extremely high disability rate. Regulating ferroptosis seems to be a promising way to treat ischemic stroke. After stroke, vasogenic edema exerts a mechanical force on surrounding structures, which could activate the mechanosensitive PIEZO1 channel. Our previous research has found that brain cortex PIEZO...

Elucidating the interactions between hydrogen and catalysts under complex realistic conditions is of great importance in rationally modulating the catalytic performance of hydrogenation processes. Herein, we have investigated the interaction between hydrogen and four typical surfaces (100), (210), (211), and (311) of pyrite FeS2 through density fun...

本发明涉及一种含固浆料的连续化处理方法及用于实施上述方法的装置，其中，所述方法包括将不同固含量的含固浆料通过预热和雾化处理，随后通过热解反应、热裂解反应和缩合反应、焦粒烧焦处理、高温油气分馏处理以及烟气处理，从而实现含固浆料的连续化处理。本发明的含固浆料的连续化处理方法可以用于连续处理不同固含率的含固浆料，油收率高，生焦率低，可以有效回收油品和固体金属。同时，本发明的装置可以实现快速热裂解反应，快速分离油气和固体，生成高品质油气和蒸汽，提高油收并减少焦炭排放，可以连续性大规模生产，并且可容易对烟气进行处理，进一步提高装置的经济性。

The bifunctional catalysts capable of regulating the metal dispersion and location through encapsulating palladium (Pd) nanoparticles inside Beta and mordenite (MOR) zeolites were used for n-heptane hydroisomerization. Several characterizations such as X-ray powder diffraction (XRD), scanning electron microscope (SEM), N2-adsorption and so on sugge...

Surface feature and its variation alongwith complex atmosphere are of fundamental significance to understanding the functionality of applied materials especially in heterogeneous catalysis and corrosion prevention. Here we performed a unified theoretical study on the surface structure and morphology of iron borides and their evolution under dynamic...

The physico-chemical properties of SiO2-promoted Fe-based Fischer-Tropsch synthesis catalysts were traditionally considered to be governed by Fe-SiO2 interaction. Here we found that the configuration between SiO2 and iron species also played a pivotal role in determining the structure and thus FTS performance of the catalysts. [email protected] cat...

For the hydroformylation of alkenes, developing ligand-free heterogeneous catalysts is a research focus due to both fundamental research interests and potential commercial applications. However, the leaching of active metals (e.g., Co, Rh) during the hydroformylation reaction seriously hinders the development of heterogeneous catalysts. Suppressing...

To understand the reaction mechanisms of iron-based Fischer-Tropsch synthesis in converting synthesis gas into chemicals and hydrocarbons, we computed CO activation and C-C bond formation on the Fe3C(101) phase as active catalyst systematically and comparatively on the basis of spin-polarized density functional theory. On the Fe/C-terminated Fe3C(1...

This is simple game applying classical method to test big process.

Hydrogen adsorption on the perfect Ir(111) as well as the metastable and unreconstructed Ir(100) and Ir(110) surfaces up to saturation coverage has been systematically computed using periodic density functional theory and ab initio atomistic thermodynamics for understanding the interaction mechanism of hydrogen on iridium surfaces. On the Ir(111) s...

Experimentally surface carbon hydrogenation on metallic iron forms CH4, ethylene/ethane and propene/propane, while pre¬vious DFT studies showed that these reactions are highly endothermic. This disagreement can be attributed to the shortcoming of low coverage of surface carbon atoms and the underestimated role of surface hydrogen. On a p(4x4) Fe(11...

In a nicely implemented paper titled as implications of present-day abiogenic methane fluxes for the early Archean atmosphere, the importance of the methane formation mechanism and the relivances to the Archean atmosphere was summarized. (Emmanuel, S.; Ague, J. J., Implications of present-day abiogenic methane fluxes for the early Archean atmospher...

Solar-driven production of renewable energy (e.g. H2) has been investigated for decades. Up to date, the applications are limited by low efficiency due to rapid charge recombination (both radiative and non-radiative modes) and slow reaction rates. Tremendous efforts have been focused on reducing the radiative recombination and enhancing the interfa...

Catalytic glycerol conversion by means of either photon and thermal energy is of great importance and can be realized by metal supported on TiO2 systems. Although various procedures have been employed to synthesize efficient metal/TiO2 catalysts, the promotional mechanisms for both reactions are still unclear due to the lack of well-defined systems...

Conversion of straight-chain paraffin into aromatics is particularly attractive but extremely challenging in the oil refining industry. Constructing the Pt-supported catalysts with high aromatics selectivity is vital important. Here, we report a strategy to use the Fe modified KL zeolite to improve Pt atom utilization efficiency and anchor them ins...

Metal-modified SiO2 supports were prepared by sol-gel method with Mn, Zn, Zr, and Sr cations doping, and then iron-based catalysts supported on modified SiO2 were prepared by the impregnation method. The iron-based catalysts were characterized by XRD, N2 adsorption, and XPS. The reduction adsorption property of H2 and hydrogenation property of CO w...

Fitted functions that correlate binary interaction parameters (BIP) for the perturbed-chain statistical associating fluid theory (PC-SAFT) equation of state (EoS) with the carbon number of n-alkanes were established for gas solubility in n-alkanes using solubility data of gases in a few selected n-alkanes typically with 10-28 carbon atoms. Data scr...

For the first time the full catalytic cycle of CO activation, methanation and first C-C bond formation on Fe(110) at high coverage [0.25 ML, p(2 × 2)] have been computed by density functional theory. Under thermodynamic equilibrium, H-assisted CHO formation and CHO dissociation into CH+O are preferred thermodynamically and kinetically. Then CH can...

With the development of theoretical and computational chemistry, as well as high-performance computing, molecular simulation can now be used not only as a tool to explain the experimental results but also as a means for discovery or prediction. Quantum chemical nanoreactor is such a method which can automatically explore the chemical process based...

Objective: We investigated whether Piezo1 could regulate oxygen-glucose deprivation/reoxygenation injury of neurons through Ca2+/calpain signaling. Methods: Piezo1 expression in rat brain cortex and PC12 cells were confirmed by immunohistochemistry, immunofluorescence and Western blotting. The effects of Yoda1 and GsMTx4 on OGD/R-induced decreas...

China’s unique energy reserve structure abundant in coal and scarce in crude oil and natural gas has promoted heavy investment on the research and development of clean coal chemical technologies during last two decades, which has turned China into a heartland for demonstrating, developing, and commercializing virtually every aspect of new coal chem...

As an alternative route to produce liquid fuels, Fischer–Tropsch synthesis (FTS) has received considerable attention. Phase equilibria have been one of the key issues in the design and operation of not only an FTS reactor, but also relevant downstream processing, e.g., stepwise condensation of FTS products, waste water treatment, and the recovery o...

The structure-activity relationship is crucial in catalysis performance and material design but still largely obscure due to complexity in heterogeneous catalytic systems. CO activation widely exists in the Fischer-Tropsch reactions and the pyrometallurgy, and it is a key to understand the carburization. Here, we investigate the structure-activity...

The hydrogenation activity of noble metal, especially platinum (Pt), catalysts can be easily inhibited by the presence of a trace amount of carbon monoxide (CO) in the reaction feeds. Developing CO-resistant hydrogenation catalysts with both high activity and selectivity is of great economic interest for industry as it allows the use of cheap crude...

With terephthalic acid (H2BDC) as ligand and cobalt acetate as Co source, metal-organic frameworks (Co-BDC MOFs) were synthesized in water by co-precipitation; after that, core-shell [email protected] catalysts were prepared by chemical vapor deposition (CVD) of Co-BDC MOFs in acetylene and Ar atmosphere. The structure, composition and properties o...

Although enormous progress has been made in C1 chemistry and CO2 conversion in recent years, it is still a challenge to develop new carbon resource transformation protocols especially those lead to the production of liquid fuels with high selectivity under mild conditions (e.g., under low temperature and using benign solvent). Herein, we present a...

To tune CH4 selectivity of Fe-based Fischer-Tropsch synthesis (FTS) in the initial stage is of prime scientific and industrial importance to further improve the catalyst performance. Herein, distribution of CH4 selectivity on the metallic Fe nanoparticle is predicted by DFT calculations and micro-kinetics analysis about the competition between C1 h...

Carbon permeation into iron, a very important initial stage in iron-catalyzed heterogeneous reactions such as Fischer–Tropsch synthesis (FTS), is explored theoretically, to extend our thermodynamic and kinetic understanding of the process. The interaction of C atoms with five model surfaces (Fe (100), (110), (111), (211), (310)) was studied in six...

The surface energies and the morphologies of three iron oxides (α-Fe 2 O 3 , Fe 3 O 4 , and FeO) are systematically investigated by Density Functional Theory (DFT) employing PBE and PBE+U methods. The surface energies are computed under various O chemical potential which is directly related to atmosphere condition. Compared with available experimen...

Leaping the dragon gate: Nanoscale phase transitions occur for a ZnO‐supported PdZn intermetallic under realistic acetylene hydrogenation conditions. In their Communication (DOI: 10.1002/anie.201812292), D. S. Su et al. observe the evolution of a PdHx intermediary species at the interface between PdHx and a ZnO support using in situ X‐ray diffracti...

Active learning algorithms attempt to overcome the labeling bottleneck by asking queries from large collection of unlabeled examples. Existing batch mode active learning algorithms suffer from three limitations: (1) The methods that are based on similarity function or optimizing certain diversity measurement, in which may lead to suboptimal perform...

Sprung durch das Drachen‐Tor Bei einer ZnO‐geträgerten intermetallischen PdZn‐Phase treten nanoskalige Phasenübergänge unter realen Acetylenhydrierungsbedingungen auf. D. S. Su et al. berichten in ihrer Zuschrift auf S. 4276 über die Beobachtung einer intermediären PdHx‐Spezies an der Grenzfläche zwischen PdHx und dem ZnO‐Träger mittels In‐situ‐Rön...

Controllable synthesis of the well‐defined supported intermetallic catalysts is highly demanded due to their unique properties in physical chemistry. To accurately pinpoint their evolution at atomic‐scale, particularly the clarification of the initial state under chemical environment, contributes to rational design and optimal synthesis of catalyst...

Controllable synthesis of the well‐defined supported intermetallic catalysts is highly demanded due to their unique properties in physical chemistry. To accurately pinpoint their evolution at atomic‐scale, particularly the clarification of the initial state under chemical environment, contributes to rational design and optimal synthesis of catalyst...

Water adsorption and dissociation on the clean and oxygen pre-covered Ni(111) surfaces have been computed systematically by using density functional theory and ab initio atomistic thermodynamics. The adsorption of H, O and OH prefers 3-fold faced centered cubic hollow sites, and that of H2O prefers top site. For (H2O)n aggregation, direct O-Ni inte...

As a prerequisite elementary step, carburization of iron oxides to form iron carbides is critically important to display activity for iron‐based Fischer–Tropsch synthesis catalysts. The positive role of the Cu promoter to advocate the reduction of the iron oxides has long been known. Nevertheless, its complex influence along the carburization of ca...

We have firstly developed a computational framework to simulate the external surface structure of zeolites and used it to examine the surface structures and morphology of the K-LTL zeolite system with varying Si/Al ratio. Our calculated result shows that the {100} and {110} surfaces expose cancrinite cages and the {001} surface terminates with doub...

I want to discuss some publications collected under the Fischer-Tropsch keyword out of the chemical engineering field and the fundamental fields that we have frequently referred to. This is new topic for us, but is very interesting to know. However, the stories on the organic matter formation in earth, which are related to the origin of life and ma...

Controllably modulating atomic electronic structure of active sites is one of the keys for functional material and catalyst design. In order to understand how the electronic structure is tuned by different chemical environments, we have explicitly explored the geometry structures, electronic features and magnetic property by density functional theo...

The intercalation process of iron atoms in the interface between graphene and Ru(0001) was systematically investigated both experimentally and computationally. Scanning tunneling microscopy (STM) and low-energy electron diffraction (LEED) indicate that Fe intercalates at 700 K in the graphene/Ru(0001) system, where the graphene monolayer covers the...

Photocatalytic polyol conversion provides a green approach for the synthesis of value-added products. However, efficient and selective photocatalysts that can prevent unwanted full oxidation are still missing, mostly due to a lack of mechanistic understanding. Here we use ethylene glycol (EG) as model compound to study the reaction pathways in phot...

Model catalysts consisting of iron particles with similar size deposited on thin-film silica (Fe/SiO2) and on silicon (Fe/Si) were used to study iron carbidization in a CO atmosphere using in situ Near-ambient-pressure X-ray photoelectron spectroscopy. Significant differences were observed for CO adsorption, CO dissociation and iron carbidization w...

An approach using cobalt metal-organic frameworks (Co-MOF) as precursors is established for the fabrication of cobalt nanoparticles in porous carbon shells (core/shell Co@C). Chemical vapor deposition of ethyne is used for controlling the reduction of cobalt nanoclusters in the MOF and the spontaneous formation of the porous carbon shells. The meta...

To understand the initial steps of Fe-based Fischer-Tropsch synthesis, systematic periodic density functional theory computations have been performed on the single-atom stepped Fe(710) surface, composed by p(3×3) Fe(100)-like terrace and p(3×1) Fe(110)-like step. It is found that CO direct dissociation into surface C and O is more favored kinetical...

ZSM-22 zeolites with needle-shaped, bundle-shaped, as well as bulk-shaped morphologies are prepared by tuning hydrothermal synthesis conditions. These as-synthesized zeolites have similar crystallinity, Si/Al ratios and micropores revealed by XRD, XRF and BET. However, the oriented fusion of nanorods in the bundle-shaped ZSM-22 zeolite leads to the...

The carbon diffusion is a critical process to the manufacture of many industry products, such as iron carbides, stainless steels, and carbon materials. Here we investigate the carbon diffusion induced by tensile, screw dislocation, edge dislocation, and polycrystal bou