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CaH2-promoted activity of Ni-carbonate interface for CO2 methanation

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Journal of Energy Chemistry 2025年第1期100卷 522-532页

作者： Jin-Peng Wang Guo-Cui Mao Hui-Lin Jiang bao-Xia Dong Yun-Lei Teng School of Chemistry and Chemical Engineering Yangzhou University

Transition metal-carbonate interfaces often act as active sites in heterogeneous catalytic *** interface between transition metal and metal carbonate exhibits a dynamic equilibrium during the CO2hydrogenation reaction,involving surface carbonate hydrogenation and ***,there have been few reports on engineering the activity of the interface between transition metal and alkaline earth metal carbonate for catalytic *** work demonstrated that the incorporation of CaH2in Ni/CaCO3enhances the CO2methanation activity of the *** CO2conversion for Ni/CaH2-CaCO3reached 68.5%at 400°C,which was much higher than that of the Ni/CaCO3（31.6%） and Ni/CaH2-CaO （42.4%） ***,the Ni/CaH2-CaCO3catalysts remained stable during the stability test for 24 h at 400°C and 8 *** research revealed that CaH2played a crucial role in promoting the activity of the Ni-carbonate interface for ***2could modify the electronic structure of Ni and tune the structural properties of CaCO3to generate medium basic sites （OH groups）,which are favorable for the activation of H2and ***-situ Fourier transform infrared spectroscopy （FTIR） analysis combined with density functional theory calculations demonstrated that CO2activation occurs at the hydroxyl group （OH） on the CaH2-modified Ni-carbonate surface,leading to the formation of CO3H****,our study has confirmed that CO2methanation over the Ni/CaH2-CaCO3catalysts proceeds via the formate pathway.

关键词： CO 2 methanation Metal hydride Ni catalysts Carbonate Metal-carbonate interface

Metal-organic frameworks with dinuclear metal centers for synergistically boosting CO2 photoreduction

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Science China Chemistry 2025年第1期68卷 201-208页

作者： Hui-Feng Wang Wen-Jie Shi Yu-Xin Yang bao-Xia Dong Tong-Bu Lu Di-Chang Zhong School of Chemistry and Chemical Engineering Yangzhou University Institute for New Energy Materials and Low Carbon Technologies School of Materials Science and Engineering Tianjin University of Technology

Dinuclear metal synergistic catalysis （DMSC） has been proved powerful in boosting CO2reduction,while this has not been achieved in heterogeneous catalysts with long-range order *** this study,we,by introduction of metal catalytic centers into an indium-based metal-organic framework （MOF）,obtained a series of isostructural In-MOFs,including three MOFs with mononuclear metal catalytic center （M-In）,three MOFs with dinuclear homometallic catalytic centers （MM-In）,and three MOFs with dinuclear heterometallic catalytic centers (MM’-In,M/M’=Co（II）,Ni（II）,Zn（II）).It was found that all these MOFs can serve as catalysts for photochemical CO2reduction to *** with M-In,the catalytic activities of MM-In were obviously enhanced,and that of MM’-In was further significantly *** example,the CO yield of Co Zn-In reaches a record value of 12,700μmol g-1h-1,which is 4.0,8.1,9.4,and 18.6-fold higher than that of Co Co-In,Zn Zn-In,Co-In,and Zn-In,***,the catalytic activities of Co Ni-In and Ni Zn-In also show different fold increase than those of corresponding dinuclear homometallic and mononuclear metallic *** results of control experiments and theoretical calculation reveal that the higher catalytic activities of MM-In over M-In can be ascribed to the DMSC effect,and the higher catalytic activity of MM’-In over MM-In can be ascribed to the strengthened DMSC *** work reveals the relationship between DMSC effect and bimetal centers in CO2reduction,which provides new insights into the DMSC and paves a new way to design highly active catalysts for photochemical CO2reduction.

关键词： metal-organic frameworks dinuclear metal centers synergistic catalysis CO2 reduction photocatalysis

Industrial solid wastes to environmental protection materials for removal of gaseous pollutants:A review

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Green Energy & Environment 2025年第1期10卷 34-83页

作者： Jiacheng bao Xin Sun Ping Ning Kai Li Jie Yang Fei Wang Lei Shi Maohong Fan Faculty of Environmental Science and Engineering Kunming University of Science and TechnologyKunming650500China College of Engineering and Physical Sciences and School of Energy ResourcesUniversity of WyomingLaramieWY82071USA College of Engineering Georgia Institute of TechnologyAtlantaGA30332USA

The application of industrial solid wastes as environmentally functional materials for air pollutants control has gained much attention in recent years due to its potential to reduce air pollution in a cost-effective *** this review,we investigate the development of industrialwaste-based functional materials for various gas pollutant removal and consider the relevant reaction mechanism according to different types of industrial solid *** see a recent effort towards achieving high-performance environmental functional materials via chemical or physical modification,in which the active components,pore size,and phase structure can be *** review will discuss the potential of using industrial solid wastes,these modified materials,or synthesized materials from raw waste precursors for the removal of air pollutants,including SO_(2),NO_(x),Hg^(0),H_(2)S,VOCs,and CO_(2).The challenges still need to be addressed to realize this potential and the prospects for future research *** suggestions for future directions include determining the optimal composition of these materials,calculating the real reaction rate and turnover frequency,developing effective treatment methods,and establishing chemical component databases of raw industrial solid waste for catalysts/adsorbent preparation.

关键词： Industrial solid waste Reaction mechanism Modification method Air pollutants

Modular assembly of Co4-thiacalix[4]arene units and Keggin-type SiW12O40 for visible-light photothermal conversion

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Tungsten 2025年第1期7卷 112-119页

作者： Jia-Hui Li Qing Zhao Dong-Ao Mao Kun Zhou bao-Kuan Chen Yan-Feng Bi School of Petrochemical Engineering Liaoning Petrochemical University

The construction of metal-organic coordination clusters（MCCs） using modular secondary building units is an important method for preparing functional *** this study,two new MCCs modularly assembled from Keggin-type {SiW12O40}H4TC4A=p-tert-Butylthiacalix[4]arene(SiW12) units and thiacalixarene-supported Co4-thiacalix[4]arene(Co4-TC4A polynuclear second-building units（PSBUs,H4TC4A=p-tert-Butylthiacalix[4]arene） are *** two MCCs,abbreviated as Co4-SiW12and Co8-SiW12,were structurally characterized by single-crystal X-ray *** Co4-SiW12is a supramolecular structure involving cation-anion interactions between Co4-TC4A PSBUs and ***8-SiW12features "barbell-like" shapes with two Co4-TC4A coordinatively linked to a Keggin-type SiW12unit on opposite via W-O_t-Co *** coordination of Co4-TC4A to SiW12in Co8-SiW12resulted in significantly improved photothermal conversion performances compared with Co4-SiW12and pure SiW12or ***-gap determination and photophysical analysis combined with density functional theory calculations indicated the binding mode between Co4-TC4A PSBUs and SiW12,which considerably influences the way of electron transport and the conversion ability of visible light to heat.

关键词： Modular construction Photothermal conversion Polyoxometalate Thiacalixarene

De novo synthesis of atropisomeric benzofurans via Cu/SPDO complex catalyzed asymmetric formal [3 + 2] annulation

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Science China Chemistry 2025年第1期68卷 174-180页

作者： Fan-Xiao Meng Xing-Yu Wang Ka Lu Ju-Song Yang Fu-Min Zhang Ai-Jun Ma bao Du Yong-Qiang Tu State Key Laboratory of Applied Organic Chemistry College of Chemistry and Chemical Engineering Lanzhou University School of Chemistry and Chemical Engineering Shanghai Jiao Tong University School of Biotechnology and Health Sciences Wuyi University

Herein, the de novo synthesis of atropisomeric benzofurans through the Cu/spirocyclic-pyrrolidine-oxazoline(SPDO) complex catalyze asymmetric formal [3 + 2] cycloaddition between quinones and ynamides is explored, producing a range of structurally diverse axially chiral benzofurans in satisfactory yields with good to excellent enantioselectivities. Furthermore, density functional theory calculations were applied to explain the possible reaction mechanism.

关键词： benzofuran atropisomers novel de novo synthetic strategy asymmetric formal [3 + 2] cycladdition Cu/SPDO complex DFT calculations

E-PRedictor: an approach for early prediction of pull request acceptance

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Science China(Information Sciences) 2025年

作者： Kexing CHEN Lingfeng bao Xing HU Xin XIA Xiaohu YANG State Key Laboratory of Blockchain and Data Security Zhejiang University Software Engineering Application Technology Lab

A pull request (PR) is an event in Git where a contributor asks project maintainers to review code he/she wants to merge into a project. The PR mechanism greatly improves the efficiency of distributed software development in the opensource community. Nevertheless, the massive number of PRs in an open-source software (OSS) project increases the workload of developers. To reduce the burden on developers, many previous studies have investigated factors that affect the chance of PRs getting accepted and built prediction models based on these factors. However, most prediction models are built on the data after PRs are submitted for a while (e.g., comments on PRs), making them not useful in practice. Because integrators still need to spend a large amount of effort on inspecting PRs. In this study, we propose an approach named E-PRedictor (earlier PR predictor) to predict whether a PR will be merged when it is created. E-PRedictor combines three dimensions of manual statistic features (i.e., contributor profile, specific pull request, and project profile) and deep semantic features generated by BERT models based on the description and code changes of PRs. To evaluate the performance of E-PRedictor, we collect475192 PRs from 49 popular open-source projects on GitHub. The experiment results show that our proposed approach can effectively predict whether a PR will be merged or not. E-PRedictor outperforms the baseline models (e.g., Random Forest and VDCNN) built on manual features significantly. In terms of F1@Merge, F1@Reject, and AUC (area under the receiver operating characteristic curve), the performance of E-PRedictor is 90.1%, 60.5%, and 85.4%, respectively.

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A low redox potential and long life organic anode material for sodium-ion batteries

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Journal of Energy Chemistry 2025年第1期100卷 557-564页

作者： Zhi Li Yang Wei Kang Zhou Xin Huang Xing Zhou Jie Xu Taoyi Kong Junwei Lucas bao Xiaoli Dong Yonggang Wang Department of Chemistry and Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials Institute of New Energy Collaborative Innovation Center of Chemistry for Energy Materials (iChEM) Fudan University Department of Chemistry Boston College School of Materials Science and Engineering Anhui University of Technology

Sodium-ion batteries （SIBs） with organic electrodes are an emerging research direction due to the sustainability of organic materials based on elements like C,H,O,and sodium ***,organic electrode materials for SIBs are mainly used as cathodes because of their relatively high redox potentials（>1 V）.Organic electrodes with low redox potential that can be used as anode are ***,a novel organic anode material （tetrasodium 1,4,5,8-naphthalenetetracarboxylate,Na4TDC） has been developed with low redox potential （<0.7 V） and excellent cyclic *** three-sodium storage mechanism was demonstrated with various in-situ/ex-situ spectroscopy and theoretical calculations,showing a high capacity of 208 mAh/g and an average decay rate of merely 0.022%per ***,the Na4TDC-hard carbon composite can further acquire improved capacity and cycling stability for 1200 cycles even with a high mass loading of up to 20 mg *** pairing with a thick Na3V2（PO4）3cathode (20.6 mg cm-2),the as-fabricated full cell exhibited high operating voltage （2.8 V）,excellent rate performance and cycling stability with a high capacity retention of 88.7% after 200 cycles,well highlighting the Na4TDC anode material for SIBs.

关键词： Organic anode material Low redox potential Composite anode Sodium-ion batteries

A surface engineering strategy for the stabilization of zinc metal anodes with montmorillonite layers toward long-life rechargeable aqueous zinc ion batteries

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Journal of Energy Chemistry 2025年第1期100卷 94-105页

作者： Wenbo Wang Ruifeng Xu Xu Zhang Peiyu Wang bao Yang Bingjun Yang Juan Yang Kailimai Su Pengjun Ma Yanan Deng Xianfeng Fan Wanjun Chen Key Laboratory for Electronic Materials College of Electrical Engineering Northwest Minzu University Resource Chemistry and Energy Materials Research Center State Key Laboratory of Solid Lubrication Lanzhou Institute of Chemical Physics Chinese Academy of Sciences University of Chinese Academy of Sciences Institute for Materials and Processes School of Engineering University of Edinburgh

Rechargeable aqueous zinc-ion batteries （AZIBs） exhibit appreciable potential in the domain of electrochemical energy ***,there are serious challenges for AZIBs,for instance zinc dendrite growth,hydrogen evolution reaction （HER）,and corrosion side ***,we propose a surface engineering modification strategy for coating the montmorillonite （MMT） layer onto the surface of the Zn anode to tackle these issues,thereby achieving high cycling stability for rechargeable *** results reveal that the MMT layer on the surface of the Zn anode is able to provide ordered zincophilic channels for zinc ions migration,facilitating the reaction kinetics of zinc *** functional theory（DFT） calculations and water contact angle （CA） tests prove that MMT@Zn anode exhibits superior adsorption capacity for Zn2+and better hydrophobicity than the bare Zn anode,thereby achieving excellent cycling ***,the MMT@Zn||MMT@Zn symmetric cell holds the stable cycling over 5600 h at 0.5 mA cm-2and 0.125 m A h cm-2,even exceeding 1800 h long cycling under harsh conditions of 5 m A cm-2and 1.25 m A h *** MMT@Zn||V2O5full cell reaches over 3000 cycles at 2 A g-1with excellent rate ***,this surface engineering modification strategy for enhancing the electrochemical performance of AZIBs represents a promising application.

关键词： Hydrogen evolution reaction

Ca2+ cation-mediated microenvironment for electrochemical hydrodimerization of furfural

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Science China Chemistry 2025年

作者： Wei Du Shuangshuang Cha Can Lei Mengxin Qu Zhongqiang Deng Ming Gong Xinhe bao Department of Chemistry and Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials Fudan University State Key Laboratory of Catalysis National Laboratory for Clean Energy Collaborative Innovation Center of Chemistry for Energy Materials Dalian Institute of Chemical Physics Chinese Academy of Sciences

Furfural is one of the most important biomass-based platform molecules as sustainable precursors for chemicals and fuels. The electrochemical hydrodimerization of furfural can generate hydrofuroin, which is a promising precursor for gasoline or jet ***, steering the selectivity toward hydrodimerization under near-neutral conditions that suppress polymerization and disproportionation of furfural remains challenging. Herein, we discovered that tuning the electrolyte cations could be an effective and alternative strategy for modulating furfural reduction to the traditional electrocatalyst design. Under the optimal Ca2+cations,hydrofuroin yield could be much improved from other cations with hydrofuroin selectivity of 95.5%. The systematic characterization of the ion-centered double layer reflected the suitable sizes and charges of hydrated Ca2+for suppressing the hydrogen evolution reaction from activation of surrounding water molecules as well as encouraging furfural accumulation via non-covalent interaction for directing the electron transfer to furfurals. Ions with smaller or larger sizes can either activate local water molecules or form a crowded ionic interface that casts an adverse effect on furfural enrichment. This work not only presents an effective strategy for facilitating biomass valorization via hydrodimerization but also emphasizes the essential role of the ion-centered microenvironment for steering the electrocatalytic pathways.

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