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2D Bi2WO6表面氧空位在光热催化CO2还原制甲醇反应中的作用（英文）

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Science China Materials 2025年

作者：范鸿霞刘涛甄良芬 Antony Rajendran 冯杰李文英 state key laboratory of clean and Efficient coal Utilization Taiyuan University of Technology Department of Chemistry Mepco Schlenk Engineering College (Autonomous)

氧空位在CO2吸附、活化以及还原制甲醇过程中至关重要.本研究制备了3种具有不同氧空位浓度的二维Bi2WO6纳米片用于光热催化CO2还原制甲醇,分别是BWO-OV1,BWO-OV2与BWO-OV3.在90°C和300 nm光照条件下,以甲醇产率为考核指标,结果显示,反...

氧空位在CO2吸附、活化以及还原制甲醇过程中至关重要.本研究制备了3种具有不同氧空位浓度的二维Bi2WO6纳米片用于光热催化CO2还原制甲醇,分别是BWO-OV1,BWO-OV2与BWO-OV3.在90°C和300 nm光照条件下,以甲醇产率为考核指标,结果显示,反应4 h后甲醇产率与氧空位浓度呈正相关,氧空位浓度为13.9%的BWO-OV2甲醇产率达82.45μmol/（g h）,分别是单独300 nm光照、90°C条件下的1.91和3.28倍.原位红外表征分析表明,Bi2WO6表面氧空位不仅可以促进CO2以CO2-形式发生吸附活化,还可以拓宽光吸收范围及促进光生载流子分离.90°C反应温度可以促进反应涉及全部中间体的吸附,光照作用在于选择性增强CO2-、HCOO*和CH3O*的吸附,更有利于甲醇生成.本研究及获得结果信息为理解光热催化反应中热与光照的作用提供了新见解.

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Research progress of catalysts for direct coal liquefaction

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Journal of Energy Chemistry 2025年第1期100卷 481-497页

作者： Wei Song Penggao Liu Xinyue Chen Ting Wang Chunrong He Rui Hao Kaiyu Liu state key laboratory of Chemistry and Utilization of Carbon Based Energy Resources College of Chemistry Xinjiang University College of Chemistry and Chemical Engineering Henan Polytechnic University Hunan Provincial key laboratory of Chemical Power Sources College of Chemistry and Chemical Engineering Central South University

coal direct liquefaction technology is a crucial contemporary coal chemical technology for efficient and clean use of coal resources. The development of direct coal liquefaction technology and the promotion of alternative energy sources are important measures to guarantee energy security and economic security. However, several challenges need to be addressed, including low conversion rate, inadequate oil yield, significant coking, demanding reaction conditions, and high energy consumption. Extensive research has been conducted on these issues, but further exploration is required in certain aspects such as pyrolysis of macromolecules during the liquefaction process, hydrogen activation, catalysts' performance and stability, solvent hydrogenation, as well as interactions between free radicals to understand their mechanisms better. This paper presents a comprehensive analysis of the design strategy for efficient catalysts in coal liquefaction, encompassing the mechanism of coal liquefaction, catalyst construction,and enhancement of catalytic conversion efficiency. It serves as a comprehensive guide for further research endeavors. Firstly, it systematically summarizes the conversion mechanism of direct coal liquefaction, provides detailed descriptions of various catalyst design strategies, and especially outlines the catalytic mechanism. Furthermore, it addresses the challenges and prospects associated with constructing efficient catalysts for direct coal liquefaction based on an understanding of their action mechanisms.

关键词： Direct coal liquefaction Catalysts Mechanism of action Solvent hydrogenation

Reviews of clean coal conversion technology in China:Situations & challenges

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Chinese Journal of Chemical Engineering 2021年第7期34卷 62-69页

作者： Kechang Xie state key laboratory of clean and Efficient coal Utilization Key Laboratory of Coal Science and Technology(Taiyuan University of Technology)Ministry of EducationTaiyuan 030024China

It is important to develop the advanced coal to chemicals industry(ACCI)against a backdrop of coal-based energy structures,excessive imported oil and natural gas,and strict environmental constraints in *** this study,the technology and industry of China’s ACCI are reviewed to explain the effect of using coal to replace oil and natural gas,and the corresponding resource and environmental burdens that this will *** trends in technology and industry are also proposed to explore future *** review shows that although excellent progress has been made on an industrial scale,demonstrative level,and in terms of technology and equipment,the lack of strategic understanding,severe external constraints,partly underdeveloped technologies,and weak foundations must be immediately ***,it is necessary to clarify the importance that the ACCI has on the energy revolution and energy *** on technological innovation,a variety of external factors should be considered as a whole with emphasis on filling the knowledge gap of theoretical foundations and industry standards to support high-quality development for ACCI.

关键词： Advanced coal to chemicals industry Strategic understanding clean energy

Effect of noble metal nanoparticle size on C–N bond cleavage performance in hydrodenitrogenation: a study of active sites

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Frontiers of Chemical Science and Engineering 2023年第12期17卷 1986-2000页

作者： Yi-Fan Xue Jie Feng Yun-Cai Song Wen-Ying Li state key laboratory of clean and Efficient coal Utilization Taiyuan University of TechnologyTaiyuan 030024China

Breakage of the C-N bond is a structure sensitive process,and the catalyst size significantly affects its *** the active metal nanoparticle scale,the role of catalyst size in C-N bond cleavage has not been clearly ***,Ru catalysts with variable nanoparticle sizes were obtained by modulating the reduction temperature,and the catalytic activity was evaluated using 1,2,3,4-tetrahydroquinoline and o-propylaniline with different C-N bond hybridization patterns as *** showed a 13 times higher reaction rate for sp3-hybridized C-N bond cleavage than sp2-hybridized C-N bond cleavage,while the reaction rate tended to increase first and then decrease as the catalyst nanoparticle size *** concentrations of terrace,step,and corner sites were found in different sizes of Ru *** relationship between catalytic site variation and C-N bond cleavage activity was further investigated by calculating the turnover frequency values for each *** analysis indicates that the variation of different sites on the catalyst is the intrinsic factor of the size dependence of C-N bond cleavage activity,and the step atoms are the active sites for the C-N bond *** Ru nanoparticles are smaller than 1.9 nm,they have a strong adsorption effect on the reactants,which will affect the catalytic performance of the Ru ***,these findings were also confirmed on other metallic Pd/Pt *** role of step sites in C-N bond cleavage was proposed using the density function theory *** reactants have stronger adsorption energies on the step atoms,and step atoms have d-band center nearer to the Fermi *** this case,the interaction with the reactant is stronger,which is beneficial for activating the C-N bond of the reactant.

关键词： sp3 sp2-hybridized C–N bond noble metal nanoparticle catalytic active site turnover frequency DFT

Boron-doped lamellar porous carbon supported copper catalyst for dimethyl oxalate hydrogenation

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Chinese Journal of Chemical Engineering 2023年第3期55卷 222-229页

作者： Peipei Ai Li Zhang Jinchi Niu Huiqing Jin Wei Huang state key laboratory of clean and Efficient coal Utilization Taiyuan University of TechnologyTaiyuan 030024China

Doping heteroatoms on carbon materials could bring some special advantages for using as catalyst *** this work, a boron doped lamellar porous carbon(B-LPC) was prepared facilely and utilized as carbonbased support to construct Cu/B-LPC catalyst for dimethyl oxalate(DMO) hydrogenation. Doping boron could make the B-LPC own more defects on surface and bigger pore size than B-free LPC, which were beneficial to disperse and anchor Cu nanoparticles. Moreover, the interaction between Cu species and B-LPC could be strengthened by the doped B, which not only stabilized the Cu nanoparticles, but also tuned the valence of Cu species to maintain more Cu^(+). Therefore, the B-doped Cu/B-LPC catalyst exhibited stronger hydrogenation ability and obtained higher alcohols selectivity than Cu/LPC, as well as high stability without decrease of DMO conversion and ethylene glycol selectivity even after 300 h of reaction at 240℃.

关键词： Hydrogenation Cu-based catalyst Boron doping Porous carbon Catalyst support Alcohol

Regulation of radicals by hydrogen-donor solvent in direct coal liquefaction

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Frontiers of Chemical Science and Engineering 2022年第12期16卷 1689-1699页

作者： Wang Li Wen-Ying Li Xing-Bao Wang Jie Feng state key laboratory of clean and Efficient coal Utilization Taiyuan University of TechnologyTaiyuan 030024China

Radicals are important intermediates in direct coal *** radicals can cause the cleavage of chemical *** high temperatures,radical fragments can be produced by the splitting of large organic molecules,which can break strong chemical bonds through the induction pyrolysis of *** reaction between the formation and annihilation of coal radical fragments and the effect of hydrogen-donor solvents on the radical fragments are discussed in lignite *** the hydroxyl and ether bonds as indicators,the effects of different radicals on the cleavage of chemical bond were investigated employing density functional theory calculations and lignite hydrogenolysis *** showed that the adjustment of the coal radical fragments could be made by the addition of hydrogendonor *** showed that the transition from coal radical fragment to H radical leads to the variation of product *** synergistic mechanism of hydrogen supply and hydrogenolysis of hydrogen-donor solvent was proposed.

关键词： direct coal liquefaction hydrogen-donor solvent induced pyrolysis radical mechanism density functional theory calculations

SIMULATION OF SUDDEN-EXPANSION AND SWIRLING GAS-PARTICLE FLOWS USING A TWO-FLUID PARTICLE-WALL COLLISION MODEL WITH CONSIDERATION OF THE WALL ROUGHNESS

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Acta Mechanica Sinica 2004年第5期20卷 447-454页

作者：周力行张夏 Department of Engineering Mechanics State Key Laboratory of Clean Coal CombustionTsinghua UniversityBeijing 100084China

A two-fluid particle-wall collision model with consideration of wall roughness is pro- *** takes into account the effects of the friction,restitution and in particular the wall roughness, and hence the redistribution of Reynolds stress in different directions,the absorption of turbulent en- ergy from the mean motion and the attenuation of particle motion by the *** proposed model is used to simulate sudden-expansion and swirling gas-particle flows and is validated by comparing with experimental *** results show that the proposed model gives better results than those obtained by the presently used zero-gradient ***,it is suggested that the proposed model should be used as the wall boundary condition for the particle phase in place of the presently used boundary condition.

关键词： particle-wall collision wall boundary condition gas-particle flows wall roughness

Mechanism of dibenzofuran hydrodeoxygenation on the Ni(1 1 1)surface

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Chinese Journal of Chemical Engineering 2021年第7期34卷 204-210页

作者： Zi-Zheng Xie Meng Zhang Xing-Bao Wang Liang Guo Zhen-Yi Du Wen-Ying Li state key laboratory of clean and Efficient coal Utilization Taiyuan University of TechnologyKey Laboratory of Coal Science and Technology(Taiyuan University of Technology)Ministry of EducationTaiyuan 030024China

The low-temperature coal tar contains a considerable number of oxygen-containing compounds,which results in poor *** catalytic hydrodeoxygenation of oxygen-containing compound to an added-value chemical compound is one of the most efficient methods to upgrade coal *** this study,density functional theory calculations are employed to assess and analyze in detail the hydrodeoxygenation of dibenzofuran,as a model compound of coal tar,on the Ni(111)*** obtained results indicate that dibenzofuran can be firstly hydrogenated to tetra hy d rod i be nzofura n and *** five-membered-ring opening reaction of tetrahydrodibenzofuran is more straightforward than that of hexahydrodibenzofuran(Ea=0.71 eV vs.1.66 eV).Then,both pathways generate an intermediate 2-cyclohexylphenoxy *** part of 2-cyclohexylphenoxy is hydrogenated to 2-cyclohexylphenol and consecutively hydrogenated to cyclohexylcyclohexanol,and another part is directly hydrogenated to *** hydrogenated intermediates of2-cyclohexylphenol have higher deoxygenation barriers than 2-cyclohexylphenol and cyclohexylcy *** the hydrogenation process of cyclohexylcyclohexanone to cyclohexylcyclohexanol,the intermediate 26,formed by adding H to O atom of cyclohexylcyclohexanone,exhibits the lowest deoxygenation barrier of 1.08 *** hydrogen coverage may promote the hydrogenation of tetrahydrodibenzofuran,hexahydrodibenzofuran,and intermediate 26 to generate dodecahydrodibenzofuran and *** dibenzofuran hydrodeoxygenation reaction mechanism corroborates well with previous experimental results and provides a theoretical basis for further optimization of the design of nickel-based catalysts.

关键词： Oxygen-containing compound Hydrogenation Deoxygenation Catalysis Computational chemistry

SIMULATION OF NOx FORMATION IN TURBULENT SWIRLINGCOMBUSTION USING A USM TURBULENCE—CHEMISTRY MODEL

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Acta Mechanica Sinica 2003年第3期19卷 208-212页

作者：周力行乔丽张健 Department of Engineering Mechanics State Key Laboratory of Clean Coal CombustionTsinghua UniversityBeijing 100084China

A unified second-order moment (USM) turbulence-chemistry model for simulating NOx formation in turbulent combustion is *** of correlations,including the correlation of the reaction-rate coefficient fluctuation with the concentration fluctuation,are closed by the transport equations in the same *** model discards the approximation of series expansion of the exponential function or the approximation of using the product of several 1-D PDF's instead of a joint *** is much simpler than other refined models,such as the PDF transport equation model and the conditional moment closure *** proposed model is used to simulate methane-air swirling turbulent combustion and NOx *** prediction results are in good agreement with the experimental results.

关键词： NOx 氮氧化物涡流紊流燃烧二次矩模型 USM 化学流体力学数值模拟密度分布函数 PDF