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RSscore:Reaction superiority learned from reaction mapping hypergraph

Chinese Journal of chemical engineering 2024年第10期74卷 203-215页

作者： Chenyang Xu Lijuan Guo Kang Zhou Hai Yu Chaoliang Wei Fengqi Fan Lei Zhang State Key Laboratory of Fine Chemicals Frontiers Science Center for Smart Materials Oriented Chemical EngineeringInstitute of Chemical Process Systems EngineeringSchool of Chemical EngineeringDalian University of TechnologyDalian 116024China PetroChina Lanzhou Lubricating Oil Research&Development Institute Lanzhou 730060China

The selection of chemical reactions is directly related to the quality of synthesis pathways,so a reasonable reaction evaluation metric plays a crucial role in the design and planning of synthesis *** reaction conditions also need to be considered in synthesis pathway design,a reaction metric that combines reaction time,temperature,and yield is required for chemical reactions of different reaction *** this study,a chemical reaction graph descriptor which includes the atom-atom mapping relationship is proposed to effectively describe ***,through pre-training using graph contrastive learning and fine-tuning through supervised learning,we establish a model for generating the probability of reaction superiority(RSscore).Finally,to validate the effectiveness of the current evaluation index,RSscore is applied in two applications,namely reaction evaluation and synthesis routes analysis,which proves that the RSscore provides an important agents-considered evaluation criterion for computer-aided synthesis planning(CASP).

关键词： Computer-aided synthesis planning Neural networks Reaction evaluation indicator Reaction graph Graph contractive learning

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Facile fabrication of NiCo-hydroxysulfide nanosheets array for electrocatalytic urea oxidation

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Science China(Technological Sciences) 2025年第1期68卷 218-228页

作者： Jing ZOU Chang LIU Kun XIANG Qiong LI Shihao DAI Jizhou JIANG School of Chemistry and Environmental Engineering School of Environmental Ecology and Biological EngineeringKey Laboratory of Green Chemical Engineering Process of Ministry of EducationEngineering Research Center of Phosphorus Resources Development and Utilization of Ministry of EducationNovel Catalytic Materials of Hubei Engineering Research CenterWuhan Institute of TechnologyWuhan 430205China

Urea oxidation reaction(UOR)instead of anodic oxygen evolution reaction(OER)is considered an effective way to reduce energy consumption in electrocatalytic water splitting for hydrogen ***,the slow rate of reaction of UOR,which entails a procedure of transferring six electrons,has hindered its widespread ***,it is crucial to design highly effective electrocatalysts for the implementation of ***,a novel NiCo-hydroxysulfide(NiCo-HOS)electrocatalyst has been reported for UOR,which is obtained by the exchange of sulfur ions in NiCo layered double hydroxide(NiCo-LDH)nanosheets at room *** from the sulfurization process,the composition,electronic structure,and surface properties of electrocatalysts have undergone significant changes and *** sulfurization treatment,the resulting NiCo-HOS showed enhanced chemical resistance to alkaline electrolytes and improved electrical *** a 40 h operation test,it maintained high stability and provided a stable current density of 100 mA cm^(-2)at a relatively low potential of 1.33 V(***)in a solution of 1 mol L^(-1)KOH+0.5 mol L^(-1)***,the anode electrolytic product is analyzed through gas chromatography(GC),and N_2 is detected as the product without the presence of CO,indicating that the urea has undergone complete oxidation.

关键词： urea oxidation reaction NiCo-hydroxysulfide electrocatalyst hydrogen

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Built-in electric field intensified by photothermoelectric effect drives charge separation over Z-scheme 3D/2D In_(2)Se_(3)/PCN heterojunction for high-efficiency photocatalytic CO_(2) reduction

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Journal of Materials Science & Technology 2024年第12期179卷 251-261页

作者： Hongjun Dong Lei Tong Pingfan Zhang Daqiang Zhu Jizhou Jiang Chunmei Li Institute of Green Chemistry and Chemical Technology School of Chemistry and Chemical EngineeringJiangsu UniversityZhenjiang 212013China School of Environmental Ecology and Biological Engineering Key Laboratory of Green Chemical Engineering Process of Ministry of EducationEngineering Research Center of Phosphorus Resources Development and Utilization of Ministry of EducationNovel Catalytic Materials of Hubei Engineering Research CenterWuhan Institute of TechnologyWuhan 430205China

It is a challenging issue to further drive charge separation through the oriented design of Z-scheme het-erojunction in the exploitation of cost-effective photocatalytic *** this contribution,the unique Z-scheme 3D/2D In_(2)Se_(3)/PCN heterojunction is developed through implanting In_(2)Se_(3) microspheres on PCN nanosheets using an in situ growth technique,which acquires the effective CO generation activity from photocatalytic CO_(2) reduction(CO_(2)R).The CO yield of 4 h in the CO_(2)R reaction over the optimal In_(2)Se_(3)/PCN-15 sample reaches up to 11.40 and 2.41 times higher than that of individual PCN and In_(2)Se_(3),*** greatly enhanced photocatalytic performance is primarily the improvement of photo-generated carrier separation *** be more specific,the formed built-in electric field is signifi-cantly intensified by producing the temperature difference potential between In_(2)Se_(3) and PCN owing to the photothermoelectric effect of In_(2)Se_(3),which actuates the high-efficiency separation of photogenerated charge carriers along the Z-scheme transfer path in the In_(2)Se_(3)/PCN *** effective strat-egy of enhancing the built-in electric field to drive photogenerated charge separation proposed in this work opens up an innovative avenue to design Z-scheme heterojunction applied to high-efficiency pho-tocatalytic reactions,such as hydrogen generation from water splitting,CO_(2)R,and degradation of organic pollutants.

关键词： In_(2)Se_(3)/PCN Z-scheme heterojunction Photocatalytic CO_(2) reduction Enhanced built-in electric field Photothermoelectric effect

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Piezoelectric-enhanced BiOBr/UiO-66-NH_(2)(Hf)photocatalysts for purification of mixed pollutants

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Science China(Technological Sciences) 2025年第5期68卷 87-101页

作者： Tingting YU Chenyu YANG Ran DENG Yonghang ZHANG Jiajun LI Tao YANG Jizhou JIANG School of Environmental and Chemical Engineering Jiangsu Ocean UniversityLianyungang 222005China School of Materials Science and Engineering Key Laboratory of Green Chemical Engineering Process of Ministry of EducationEngineering Research Center of Phosphorus Resources Development and Utilization of Ministry of EducationWuhan Institute of TechnologyWuhan 430205China

The simultaneous purification of multiple mixed pollutants holds significant practical value in addressing the growing environmental challenges of *** this work,UiO-66-NH_(2)(Hf)octahedrons were successfully synthesized and grown on BiOBr nanosheets to form a novel heterojunction,BiOBr/UiO-66-NH_(2)(Hf).This BiOBr/UiO-66-NH_(2)(Hf)heterojunction exhibits enhanced photocatalytic degradation and reduction ***,the degradation rate of tetracycline hydrochloride(TC)reached 84.8%,while the reduction efficiency of Cr(VI)approached 100%,demonstrating the material’s effectiveness in simultaneously purifying mixed ***,when ultrasonic force was applied,the degradation rate of TC increased from 57.1%to 84.8%,and the reduction rate of Cr(VI)improved from 73.5%to 100%.These results highlight the material’s excellent piezoelectric properties,which were confirmed through density functional theory calculations and piezoresponse force *** work introduces a novel piezoelectric-coupled photocatalyst that offers a new strategy for the efficient purification of mixed ***,it demonstrates that TC can promote the reduction of Cr(VI)in place of hole quenchers,while simultaneously undergoing *** approach reveals promising prospects for the effective removal of mixed pollutants.

关键词： piezoelectric effect tetracycline hydrochloride photocatalytic degradation Cr(VI)reduction mixed pollutant purification

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Synthesis of Organic-Inorganic Hybrid Aluminum Hypophosphite Microspheres Flame Retardant and Its Flame Retardant research on Thermoplastic Polyurethane

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Journal of Wuhan University of Technology(Materials Science) 2024年第1期39卷 221-233页

作者：刘生鹏 XU Zhi ZHANG Xinyuan WEI Huan XIONG Yun DING Yigang HUANG Wenbo 许莉莉 Engineering Research Center of Phosphorus Resources Development and Utilization of Ministry of Education Key Laboratory for Green Chemical Process of Ministry of EducationSchool of Chemical Engineering and PharmacyWuhan Institute of TechnologyWuhan 430205China Hubei Three Gorges Laboratory Yichang 443007China School of Technology Materials Science and Engineering Wuhan Institute of TechnologyWuhan 430205China

Aluminum hypophosphite microspheres(AHP) were synthesized by hydrothermal method using NaH2PO2·H2O and AlCl3·6H2O as raw materials, and then the AHP microspheres were polymerized by surface polymerization of micro-nanospheres with cyclic cross-linked poly(cyclotriphosphazene-co-4,4'-sulfonyldiphenol)(PZS). A new organic-inorganic poly(phosphonitrile)-modified aluminum hypophosphite microspheres(PZS-AHP) were synthesized by encapsulation and applied to flame retardant thermoplastic polyurethane(TPU). The microstructure and chemical composition of the PZS-AHP microsphere were characterized by scanning electron microscopy, transmission electron microscopy, Fourier transform infrared spectroscopy and X-ray spectroscopy. The thermal stability of PZS-AHP microsphere was explored with thermogravimetric analysis. Thermogravimetric data indicate that the PZS-AHP microspheres have excellent thermal stability. The thermal and flame-retarding properties of the TPU composites were evaluated by thermogravimetric(TG), limited oxygen index tests(LOI), and cone calorimeter test(CCT). The TPU composite achieved vertical burning(UL-94) V-0 grade and LOI value reached 29.2% when 10 wt% PZS-AHP was incorporated. Compared with those of pure TPU, the peak heat release rate(pHRR) and total heat release(THR) of TPU/10%PZS-AHP decreased by 82.2% and 42.5%, respectively. The results of CCT indicated that PZS-AHP microsphere could improve the flame retardancy of TPU composites.

关键词： polyphosphazene thermoplastic polyurethane flame retardancy aluminum hypophosphite surface polymerization

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Strategically designing and fabricating nitrogen and sulfur Co-doped g-C3N4 for accelerating photocatalytic H2 evolution

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材料科学技术（英文版） 2025年第5期208卷 111-119页

作者： Haitao Wang Lianglang Yu Jiahe Peng Jing Zou Jizhou Jiang School of Chemistry and Environmental Engineering School of Environmental Ecology and Biological EngineeringKey Laboratory of Green Chemical Engineering Process of Ministry of EducationEngineering Research Center of Phosphorus Resources Development and Utilization of Ministry of EducationNovel Catalytic Materials of Hubei Engineering Research CenterWuhan Institute of TechnologyWuhan 430205China State Key Laboratory of Silicate Materials for Architectures Wuhan University of TechnologyWuhan 430070China

Doping engineering is an effective strategy for graphitic carbon nitride(g-C3N4)to improve its photocat-alytic hydrogen evolution reaction(HER)*** this work,a novel nitrogen and sulfur co-doped g-C3N4(N,S-g-C3N4)is elaborately designed on the basis of theoretical predictions of first-principle density functional theory(DFT).The calculated Gibbs free energy of adsorbed hydrogen(ΔGH·)for N,S-g-C3N4 at the N-doping active sites is extremely close to zero(0.01 eV).Inspired by the theoretical predictions,the N,S-g-C3N4 is successfully fabricated through ammonia-rich pyrolysis synthesis strategy,in which ammonia is in-situ obtained by pyrolyzing *** characterizations indicate that the N,S-g-C3N4 possesses high specific surface area,outstanding light utilization,good hydrophilicity,and efficient carrier transfer ***,the N,S-g-C3N4 displays an extremely high H2 evolution rate of 8269.9 μmol g-1 h-1,achieves an apparent quantum efficiency(AQE)of 3.24％,and also possesses outsatnding *** calculations further demonstrate that N and S dopants can not only introduce doping energy level to reduce the band gap,but also induce charge redistribution to facilitate hydrogen adsorption,thus promoting the photocatalytic HER ***,femtosecond transient absorption(fs-TA)spectroscopy further corroborates the efficient photogenerated carrier transport of N,*** research highlights a promising and reliable strategy to achieve superior photocatalytic activity,and exhibits significant guidance for precise designing high-efficiency photocatalysts.

关键词： Theoretical predictions g-C3N4 N and S co-doping Photocatalytic H2 evolution

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Fabrication of a novel Z-S-scheme photocatalytic fuel cell with the Z-scheme TiO_(2)/GO/g-C_(3)N_(4) photoanode and S-scheme BiOAc_(1−x)Br_(x)/BiOBr photocathode for TC degradation

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Journal of Materials Science & Technology 2024年第21期188卷 11-26页

作者： Tingting Yu Bing Yang Rong Zhang Chenyu Yang Arramel Jizhou Jiang School of Environmental and Chemical Engineering Jiangsu Ocean UniversityLianyungang 222005China School of Environmental Ecology and Biological Engineering Key Laboratory of Green Chemical Engineering Process of Ministry of EducationEngineering Research Center of Phosphorus Resources Development and Utilization of Ministry of EducationNovel Catalytic Materials of Hubei Engineering Research CenterWuhan Institute of TechnologyWuhan 430205China Nano Center Indonesia Jalan Raya PUSPIPTEKSouth TangerangBanten 15314Indonesia

The upsurge of interest in the emergence of photocatalytic fuel cell systems(PFC)presents an efficient and environmentally friendly approach to wastewater *** this work,a Z-scheme coupled with an S-scheme heterojunction electrode was used in the PFC,utilizing TiO_(2)/GO/g-C_(3)N_(4)as the photoanode and BiOAc_(1–x)Br_(x)/BiOBr as the *** systematically align the band structures between the anode and cathode,which facilitates the electron transfer between the *** attempt successfully demonstrates that collaborative power generation facilitates the high efficiency of tetracycline hydrochloride(TC)degradation at both *** photoanode achieved a 94.87%degradation rate for TC,while the photocathode exhibited a 96.33%degradation rate after 2 h,surpassing pristine BiOBr and BiOAc by factors of∼5.3 and∼3.8,***,this work proposed a mechanism for electron generation,transport,and pollutant degradation mechanism in the *** substances generated during the degradation of TC were analyzed through high-performance liquid chromatographymass spectrometry(HPLC-MS)and ultraviolet photoelectron spectroscopy(UPS),while the optimal degradation pathway was confirmed using density functional theory(DFT).The findings of this work establish the feasibility of efficiently degrading pollutants through PFC treatment,introducing a novel system where various heterojunctions in bipolar materials collaborate with photocatalysis to effectively generate electricity and enhance pollutant removal.

关键词： Photocatalytic fuel cell Wastewater purification S-scheme heterojunction Density functional theory

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High concentration of Ti^(3+)in C-TiO_(x)nanosheets boosting efficient photodegradation

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Science China(Technological Sciences) 2025年第3期68卷 156-166页

作者： Chongbei WU Xuan LI Haibin WANG Jiaxin TANG Shuai WEI Yuanyuan WU Aobing WANG Jizhou JIANG Hebei Key Laboratory of Man-machine Environmental Thermal Control Technology and Equipment Hebei Vocational University of Technology and EngineeringXingtai054000China School of Materials Science and Engineering Key Laboratory of Green Chemical Engineering Process of Ministry of EducationEngineering Research Center of Phosphorus Resources Development and Utilization of Ministry of EducationWuhan Institute of TechnologyWuhan430205China

Semiconductor photocatalysis holds significant promise for addressing dye-pollution in ***,the efficiency of photocatalytic water purification is constrained by the weak light absorption capacity and low active site distribution of *** a bottom-up approach,carbon-doped TiO_(x)(C-TiO_(x))nanosheets with high concentrations of Ti^(3+)active sites were fabricated by etching the Al element in Ti_(3)Ai C_(2)with H_(2)O_(2).Experimental evidence demonstrates that the optimal C-TiO_(x)nanosheets exhibit high activity for the photocatalytic degradation of methylene blue,achieving a degradation rate of 100%within 50 *** introduction of carbon into the C-TiO_(x)nanosheets induces a red shift in the absorption edge,boosting the migration of photo-generated charge ***,there is a significant correlation between the concentration of Ti^(3+)active sites and the density of oxygen vacancies in the C-TiO_(x)nanosheets,which synergistically influence the photocatalytic degradation performance of MB dye wastewater.

关键词： bottom-up strategies C-TiO_(x)nanosheets high-concentrations Ti^(3+) photocatalytic degradation

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Identifying the dynamic behaviors in complete reconstruction of Co-based complex precatalysts during electrocatalytic oxygen evolution

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Journal of Energy Chemistry 2025年第1期100卷 226-233页

作者： Jingfang Zhang Danyang Wu Linke Cai Youluan Lu Fanpeng Cheng Lijuan Shi Qun Yi Yao Liu Yi Huang Key Laboratory of Green Chemical Engineering Process of Ministry of Education Engineering Research Center of Phosphorus Resources Development and Utilization of Ministry of EducationHubei Key Laboratory of Novel Reactor and Green Chemical TechnologySchool of Chemical Engineering&PharmacyWuhan Institute of TechnologyWuhan 430205HubeiChina Key Laboratory of Pesticide&Chemical Biology of Ministry of Education Engineering Research Center of Photoenergy Utilization for Pollution Control and Carbon Reduction of Ministry of EducationCollege of ChemistryCentral China Normal UniversityWuhan 430079HubeiChina College of Materials Science and Engineering Fuzhou UniversityFuzhou 350108FujianChina

Transition metal-based nanomaterials have emerged as promising electrocatalysts for oxygen evolution reaction(OER).Considerable research efforts have shown that self-reconstruction occurs on these nanomaterials under operating conditions of OER ***,most of them undergo incomplete reconstruction with limited thickness of reconstruction layer,leading to low component utilization and arduous exploration of real catalytic ***,we identify the dynamic behaviors in complete reconstruction of Co-based complexes during *** hollow phytic acid(PA)cross-linked CoFe-based complex nanoboxes with porous nanowalls are designed because of their good electrolyte penetration and mass transport ability,in favor of the fast and complete reconstruction.A series of experiment characterizations demonstrate that the reconstruction process includes the fast substitution of PA by OH-to form Co(Fe)(OH)xand subsequent potential-driven oxidation to Co(Fe)*** obtained CoFeOOH delivers a low overpotential of 290 mV at a current density of 10 mA cm^(-2)and a long-term *** experiment results together with theory calculations reveal that the Fe incorporation can result in the electron rearrangement of reconstructed CoFeOOH and optimization of their electronic structure,accounting for the enhanced OER *** work provides new insights into complete reconstruction of metal-based complexes during OER and offers guidelines for rational design of high-performance electrocatalysts.

关键词： Complete reconstruction Co-based complex Precatalysts Oxygen evolution reaction

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Experimental and theoretical investigation of sulfur-doped g-C_(3)N_(4)nanosheets/FeCo_(2)O_(4)nanorods S-scheme heterojunction for photocatalytic H_(2)evolution

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Nano research 2024年第9期17卷 8007-8016页

作者： Haitao Wang Lianglang Yu Jiahe Peng Jing Zou Weiping Gong Jizhou Jiang School of Chemistry and Environmental Engineering School of Environmental Ecology and Biological EngineeringKey Laboratory of Green Chemical Engineering Process of Ministry of EducationEngineering Research Center of Phosphorus Resources Development and Utilization of Ministry of EducationNovel Catalytic Materials of Hubei Engineering Research CenterWuhan Institute of TechnologyWuhan 430205China Guangdong Provincial Key Laboratory for Electronic Functional Materials and Devices Huizhou UniversityHuizhou 516007China

g-C_(3)N_(4)emerges as a promising metal-free semiconductor photocatalyst due to its cost-effectiveness,facile synthesis,suitable visible light response,and robust thermal ***,its practical application in photocatalytic hydrogen evolution reaction(HER)is impeded by rapid carrier recombination and limited light absorption *** this study,we successfully develop a novel g-C_(3)N_(4)-based step-scheme(S-scheme)heterojunction comprising two-dimensional(2D)sulfur-doped g-C_(3)N_(4)nanosheets(SCN)and one-dimensional(1D)FeCo_(2)O_(4)nanorods(FeCo_(2)O_(4)),demonstrating enhanced photocatalytic HER *** engineered SCN/FeCo_(2)O_(4)S-scheme heterojunction features a well-defined 2D/1D heterogeneous interface facilitating directed interfacial electron transfer from FeCo_(2)O_(4)to SCN,driven by the lower Fermi level of SCN compared to FeCo_(2)O_(4).This establishment of electron-interacting 2D/1D S-scheme heterojunction not only facilitates the separation and migration of photogenerated carriers,but also enhances visible-light absorption and mitigates electron-hole pair *** structure analysis and density functional theory calculations corroborate that the carrier migration in the SCN/FeCo_(2)O_(4)photocatalyst adheres to a typical S-scheme heterojunction mechanism,effectively retaining highly reactive photogenerated ***,the optimized SCN/FeCo_(2)O_(4)heterojunction exhibits a substantially high hydrogen production rate of 6303.5μmol·g^(-1)·h^(-1)under visible light excitation,which is 2.4 times higher than that of the ***,the conjecture of the S-scheme mechanism is confirmed by in situ XPS *** 2D/1D S-scheme heterojunction established in this study provides valuable insights into the development of high-efficiency carbon-based catalysts for diverse energy conversion and storage applications.

关键词： g-C_(3)N_(4) FeCo_(2)O_(4) S-scheme heterojunction photocatalytic hydrogen evolution reaction(HER)

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