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Insight into the selective separation of CO_(2)from biomass pyrolysis gas over metal-incorporated nitrogen-doped carbon materials:a first-principles study

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Frontiers of Chemical Science and Engineering 2024年第3期18卷 1-12页

作者： Li Zhao Xinru liu Zihao Ye bin Hu Haoyu wang Ji liu bing Zhang Qiang lu National Engineering Research Center of New Energy Power Generation North China Electric Power UniversityBeijing102206China

The composition of biomass pyrolysis gas is complex,and the selective separation of its components is crucial for its further ***-incorporated nitrogen-doped materials exhibit enormous potential,whereas the relevant adsorption mechanism is still ***,16 metal-incorporated nitrogen-doped carbon materials were designed based on the density functional theory calculation,and the adsorption mechanism of pyrolysis gas components H2,CO,CO_(2),CH_(4),and C2H6 was *** results indicate that metal-incorporated nitrogen-doped carbon materials generally have better adsorption effects on CO and CO_(2)than on H_(2),CH_(4),and C_(2)H_(6).Transition metal Mo-and alkaline earth metal Mg-and Ca-incorporated nitrogen-doped carbon materials show the potential to separate CO and CO_(2).The mixed adsorption results of CO_(2)and CO further indicate that when the CO_(2)ratio is significantly higher than that of CO,the saturated adsorption of CO_(2)will precede that of ***,the three metal-incorporated nitrogen-doped carbon materials can selectively separate CO_(2),and the alkaline earth metal Mg-incorporated nitrogen-doped carbon material has the best *** study provides theoretical guidance for the design of carbon capture materials and lays the foundation for the efficient utilization of biomass pyrolysis gas.

关键词： CO_(2)capture biomass pyrolysis gas selective adsorption carbon materials first-principles

Aggregation-induced T_(1)/T_(2) contrast enhancement for magnetic resonance imaging-guided intraoperative surgery

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Science China Chemistry 2024年第6期67卷 2046-2055页

作者： Wenbo Sun bin Yu Dianshuai Huang Chunhuan Jiang Wei wang Jianhua liu Zonghua wang Lehui lu State Key Laboratory of Electroanalytical Chemistry Changchun Institute of Applied ChemistryChinese Academy of SciencesChangchun130022China College of Chemistry and Chemical Engineering Shandong Sino-Japanese Center for Collaborative Research of Carbon NanomaterialsQingdao Application Technology Innovation Center of Photoelectric Biosensing for Clinical Diagnosis and TreatmentQingdao UniversityQingdao266071China Department of Radiology Second Hospital of Jilin UniversityChangchun130041China

Magnetic resonance imaging(MRI)plays an important role in precision medicine that is hampered by the lack of contrast agents with high efficiency and the ability to translate diagnostic accuracy into therapeutic ***,we demonstrate a DNA-based MRI probe that overcomes previous single-mode enhancement and provides a mechanism of action for aggregationinduced dual-modal MRI signal enhancement.A facile method is developed to produce aggregated T_(1)/T_(2)dual-modal NaGdF_(4):Dy@PDA-DNA(PDA=polydopamine)MRI *** aggregated,this probe can further amplify MRI signal intensity and exhibit improved geometrical and positional stability in *** performance of the NaGdF_(4):Dy@PDA-DNA MRI probe toward MRI-guided preoperative planning and visualization-guided surgery is verified using an orthotopic tumor-bearing mouse *** result shows that the rapid metabolism of the degraded probe leads to the mitigation of long-term toxic ***,the developed high-performance MRI probe is of great significance for enhancing MRI diagnostic accuracy into precision medical therapeutic interventions.

关键词： MRI probe DNA aggregation-induced T_(1)/T_(2)contrast enhancement precision medicine degradable probe

AHFO-based soil water content sensing technology considering soil-sensor thermal contact resistance

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Journal of Rock Mechanics and Geotechnical Engineering 2024年第7期16卷 2715-2731页

作者： Mengya Sun Peng Wu bin Shi Jin liu Jie liu Juncheng Yao Yipin lu Yunqiang wang Xiaoyan Li School of Earth Sciences and Engineering Hohai UniversityNanjing210098China School of Earth Sciences and Engineering Nanjing UniversityNanjing210023China Department of Architecture and Civil Engineering City University of Hong Kong999077Hong KongChina State Key Laboratory of Loess and Quaternary Geology Institute of Earth EnvironmentChinese Academy of SciencesXi’an710061China

The actively heated fiber-optic(AHFO)technology has become emerged as a research focus due to its advantages of distributed,real-time measurement and good *** attributes have led to the gradual application of AHFO technology to the water content measurement of in situ ***,all existing in situ applications of AHFO technology fail to consider the effect of soilesensor contact quality on water content measurements,limiting potential for the wider application of AHFO *** address this issue,the authors propose a method for determining the soilesensor thermal contact resistance based on the principle of an infinite cylindrical heat *** is then used to establish an AHFO water content measurement technology that considers the thermal contact *** reliability and validity of the new measurement technology are explored through a laboratory test and a field case study,and the spatial-temporal evolution of the soil water content in the case is *** results demonstrate that method for determining the soilesensor thermal contact resistance is highly effective and applicable to all types of *** method requires only the moisture content,dry density,and thermal response of the in situ soil to be *** the field case,the measurement error of soil water content between the AHFO method,which takes into account the thermal contact resistance,and the neutron scattering method is only *** water content of in situ soil exhibits a seasonal variation,with an increase in spring and autumn and a decrease in summer and ***,the response of shallow soils to precipitation and evaporation is *** findings contribute to the enhancement of the accuracy of the AHFO technology in the measurement of the water content of in situ soils,thereby facilitating the dissemination and utilization of this technology.

关键词： Soil water content Actively heated fiber-optic(AHFO) technology Soilesensor thermal contact resistance Reliability In situ application

Effect of heat treatment on corrosion behaviors of Mg-6Gd-3Y-0.5Zr alloy

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China Foundry 2024年第5期21卷 599-612页

作者： Fei wang bin-guo Fu Yu-feng wang Tian-shun Dong Guo-lu Li Jin-hai liu Hebei Key Laboratory of New Functional Materials School of Materials Science and EngineeringHebei University of TechnologyTianjin 300401China Tianjin Institute of Aerospace Mechanical and Electrical Equipment Tianjin 300301China Tianjin Aerospace Long March Technology and Equipment Co. Ltd.Tianjin 300462China

The microstructures and corrosion behaviors of as-cast,T4-treated,and T6-treated Mg-6Gd-3Y-0.5Zr alloys were systematically investigated by SEM,TEM,immersion test,and electrochemical corrosion *** results show that the microstructure of the as-cast alloy is composed ofα-Mg and Mg_(24)(Gd,Y)_(5)eutectic phase,and in T4-treated alloy,Mg_(24)(Gd,Y)_(5)phase dissolves into theα-Mg matrix,leading to an increase in the(Y,Gd)H_(2)*** T6 treatment,nanoscale Mg_(24)(Gd,Y)_(5)phase dispersedly precipitates from theα-Mg matrix,and exhibits a specific orientation relationship with theα-Mg:(332)Mg_((24)(Gd,Y)_(5))//(1011)_(α-Mg),[136]Mg_((24)(Gd,Y)_(5))//[1210]_(α-Mg).The corrosion resistance of the Mg-6Gd-3Y-0.5Zr alloys can be ranked in the following order:T6-treated alloy exhibits the highest corrosion resistance,followed by the T4-treated alloy,and finally,the as-cast *** corrosion products of the alloys are all composed of MgO,Mg(OH)_(2),Gd_(2)O_(3),Y_(2)O_(3),and MgCl_(2).The corrosion behavior of Mg-6Gd-3Y-0.5Zr alloy is closely related to the precipitated *** establishing the relationship between corrosion rate,hydrogen evolution rate,and corrosion potential,it is further demonstrated that during the micro galvanic corrosion process,the coarse Mg_(24)(Gd,Y)_(5)phase in the as-cast alloy undergoes extensive dissolution,and(Y,Gd)H_(2)phase promotes the dissolution of theα-Mg matrix in the T4-treated alloy,intensifying the hydrogen evolution *** T6-treated alloy,with dispersive precipitation of nanoscale Mg_(24)(Gd,Y)_(5)phase,exhibits better corrosion resistance performance.

关键词： Mg-6Gd-3Y-0.5Zr alloy heat treatment microstructure precipitated phase corrosion resistance

Regulating ion transport behaviors toward dendrite-free potassium metal batteries:recent advances and perspectives

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Rare Metals 2024年第4期43卷 1435-1460页

作者： lu-Kang Zhao Xuan-Wen Gao Tian-Zhen Ren Da wang Da-Wei wang Zhao-Meng liu Hong Chen Wen-bin luo School of Metallurgy Northeastern UniversityShenyang110819China School of Chemical Engineering The University of New South WalesSydneyNSW2052Australia

With abundant potassium resources and high capacity,potassium metal batteries(PMBs)present a compelling option for the next generation of energy storage ***,PMBs suffer from an unstable anode interface caused by uncontrolled dendrite growth,which results in unsatisfactory cyclability and safety *** investigations suggest that significant progress has been made in enhancing the interfacial stability of *** various effective strategies for stabilizing interfaces can ultimately be attributed to the regulation of the sluggish ion transfer kinetics and irregular deposition,i.e.,the arrangement of ion transport behaviors at the *** modulation of ions transport rate and ions deposition directions makes it possible to obtain a dendrite-free and smooth deposition ***,the influencing factors and action mechanism of K^(+)interface transport behaviors are discussed to understand the nature of material design for constructing stable anode interfaces,including regulating the solvation and desolvation structures,accelerating K^(+)transport kinetics and controlling K^(+)deposition *** addition,the deficiencies and prospects of the research on electrolyte,separators and designed electrode involved in the manufacturing and testing and ion transport process of PMBs are *** review is expected to provide some possible directions for constructing dendrite-free interfaces in advanced PMBs-related research and offer significant insights for prospective experimental research and commercial applications.

关键词： Ion transport rate Ion transport direction Interface Potassium metal batteries Dendrites growth

Mechanical robust and self-healing flexible perovskite solar cells with efficiency exceeding 23%

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Science China Chemistry 2024年第8期67卷 2670-2678页

作者： Yaohua wang Ruikun Cao Yuanyuan Meng bin Han Ruijia Tian Xiaoyi lu Zhenhua Song Shuncheng Yang Congda lu Chang liu Ziyi Ge College of Mechanical Engineering Zhejiang University of TechnologyHangzhou 310014China Zhejiang Provincial Engineering Research Center of Energy Optoelectronic Materials and Devices Ningbo Institute of Materials TechnologyEngineeringChinese Academy of SciencesNingbo 315201China Center of Materials Science and Optoelectronics Engineering University of Chinese Academy of Sciences Beijing 100049China

Flexible perovskite solar cells(f-PSCs) have experienced rapid advancements due to the light-weight, flexibility, and solution processability of the perovskite materials, which prompted the power conversion efficiency(PCE) to 24.08%. However, f-PSCs still face challenges in terms of mechanical and environmental stability. This is primarily due to their inherent brittleness, the presence of residual tensile strain, and the high density of defects along the boundaries of perovskite grains. To this end, we carefully developed a cross-linkable elastomers 3-[(3-acrylamidopropyl)dimethylammonium] propanoate(ADP) with electrostatic dynamic bond, which could be in-situ cross-linked and coordinate with [Pb I6]4-to regulate the crystallization process of perovskite. The cross-linked elastomers attached to the perovskite grain boundaries could release the remaining tensile strains and mechanical stresses, leading to enhanced stability and flexibility of the f-PSCs. More importantly, the electrostatic interaction between positive and negative groups of cross-linked elastomers and hydrogen bond formation between N–H and C=O accelerate the cross-linking of ADP, endowing the flexible perovskite films with self-healing ability under mild treating conditions(60 °C for 30 min). As a result, the device achieves a remarkable PCE of 23.53%(certified 23.16%). Additionally, the device exhibits impressive mechanical sustainability and durability, retaining over 90% of initial PCE even after undergoing8,000 bending cycles.

关键词： Mechanical robust and self-healing flexible perovskite solar cells with efficiency exceeding 23

Phase field modeling of grain stability of nanocrystalline alloys by explicitly incorporating mismatch strain

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Rare Metals 2024年第7期43卷 3370-3382页

作者： Min Zhou Hong-Hui Wu Yuan Wu Hui wang Xiong-Jun liu Sui-He Jiang Xiao-bin Zhang Zhao-Ping lu Beijing Advanced Innovation Center for Materials Genome Engineering State Key Laboratory for Advanced Metals and MaterialsUniversity of Science and Technology BeijingBeijing 100083Cnina Institute for Carbon Neutrality University of Science and TechnologyBeijing 100083China Institute of Materials Intelligent Technology Liaoning Academy of MaterialsShenyang 110004China

Ab st ra ct Nanocrystalline materials exhibit unique properties due to their extremely high grain boundary(GB) ***,this high-density characteristic induces grain coarsening at elevated temperatures,thereby limiting the widespread application of nanocrystalline *** experimental observations revealed that GB segregation and second-phase pinning effectively hinder GB migration,thereby improving the stability of nanocry stalline *** this study,a mouified phase-field model that integrates mismatch strain,solute segregation and precipitation was developed to evaluate the influence of lattice misfit on the thermal stability of nanocrystalline *** simulation results indicated that introducing a suitable mismatch strain can effectively enhance the microstructural stability of nanocrystalline *** synergizing precipitation with an appropriate lattice misfit,the formation of second-phase particles in the bulk grains can be suppressed,thereby facilitating solute segregation/precipitation at the *** concentrated solute segregation and precipitation at the GBs effectively hinders grain migration,thereby preventing grain *** findings provide a new perspective on the design and regulation of nanocrystalline alloys with enhanced thermal stability.

关键词： Phase field model Mismatch strain Second-phase precipitation Grain boundary segregation Nanocrystalline alloys

Synthesis-temperature-dependent phase composition manipulation toward high thermoelectric performance in tetrahedrites

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Journal of Materials Science & Technology 2024年第1期168卷 124-130页

作者： Yiqing Wei Jiaqi liu Zien Cheng Pengfei Jiang Zizhen Zhou bin Zhang Guoyu wang Guang Han Xu lu Xiaoyuan Zhou Center of Quantum Materials and Devices College of PhysicsChongqing UniversityChongqing 401331China College of Materials Science and Engineering Chongqing UniversityChongqing 400044China College of Chemistry and Chemical Engineering Chongqing UniversityChongqing 401331China Analytical and Testing Center Chongqing UniversityChongqing 401331China

Tetrahedrite,an Earth-abundant natural mineral,has attracted extensive research interest because of its excellent thermoelectric ***,tetrahedrite samples comprising Cu-poor Cu_(12)Sb_(4)S_(13)and Cu-rich Cu_(14)Sb_(4)S_(13)phases have been synthesized using a colloidal method,in which the ratio of two phases is manipulated by controlling the synthesis temperature to improve the thermoelectric *** is found that an ultralow total thermal conductivity of∼0.3 W m^(−1)K^(−1)at 723 K is realized in the sample with a Cu-rich phase fraction of∼50%,which can be attributed to maximized phonon scattering by phase *** a result,combined with a decent power factor,this sample obtains an optimal zT of 1.15,which is about 85%higher than that of the sample with a Cu-rich phase fraction of∼64%and comparable to zT values of other eco-friendly,abundant Cu-based thermoelectric *** work demonstrates an effective synthesis-temperature-dependent phase composition manipulation strategy toward enhanced thermoelectric performance in tetrahedrites.

关键词： Tetrahedrite Thermoelectric Colloidal method Phase manipulation Thermal conductivity

Integrating machine learning and CALPHAD method for exploring low-modulus near-β-Ti alloys

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Rare Metals 2024年第1期43卷 309-323页

作者： Hao Zou Yue-Yan Tian Li-Gang Zhang Ren-Hao Xue Zi-Xuan Deng Ming-Ming lu Jian-Xin wang Li-bin liu School of Computer Science and Engineering Central South UniversityChangsha 410083China School of Materials Science and Engineering Central South UniversityChangsha 410083China State Key Laboratory of Powder Metallurgy Central South UniversityChangsha 410083China

Traditional theoretical and empirical calculation methods can guide the design of β-and metastable β-alloys for bio-titanium. However, it is still difficult to obtain novel near-β-Ti alloys with low modulus. This study developed a method that combines machine learning with calculation of phase diagrams(CALPHAD) to facilitate the design of near-β-Ti alloys. An elastic modulus database of Ti–Nb–Zr–Mo–Ta–Sn system was constructed first, and then three features(the electron to atom ratio, mean absolute deviation of atom mass, and mean electronegativity) were selected as the key factors of modulus by performing a three-step feature selection. With these features, a highly accurate model was built for predicting the modulus of near-β-Ti alloys. To further ensure the accuracy of modulus prediction, machine learning with the elastic constants calculated was leveraged by CALPHAD database. The root mean square error of the well-trained model can be as low as 6.75 GPa. Guided by the prediction of machine learning and CALPHAD, three novel near-β-Ti alloys with elastic modulus below 50 GPa were successfully designed in this study. The best candidate alloy(Ti–26Nb–4Zr–4Sn–1Mo–Ta) exhibits an ultra-low modulus(36.6 GPa) after cold rolling with a thickness reduction of 20%. Our method can greatly save time and resources in the development of novel Ti alloys, and experimental verifications have demonstrated the reliability of this method.

关键词： Near-β-Ti alloy Machine learning Calculation of phase diagram Low-modulus alloy Feature selection