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Prediction and interpretation of photocatalytic NO removal on g-C_(3)N_(4)-based catalysts using machine learning

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Chinese Chemical Letters 2024年第2期35卷 477-483页

作者： Jing Li Xinyan Liu Hong Wang Yanjuan Sun Fan Dong School of Resources and Environment University of Electronic Science and Technology of ChinaChengdu 611731China research center for carbon-neutral environmental & energy technology Institute of Fundamental and Frontier SciencesUniversity of Electronic Science and Technology of ChinaChengdu 611731China

Predictive modeling of photocatalytic NO removal is highly desirable for efficient air pollution ***,great challenges remain in precisely predicting photocatalytic performance and understanding interactions of diverse features in the catalytic ***,a dataset of g-C_(3) N_(4)-based catalysts with 255 data points was collected from peer-reviewed publications and machine learning(ML)model was proposed to predict the NO removal *** result shows that the Gradient Boosting Decision Tree(GBDT)demonstrated the greatest prediction accuracy with R 2 of 0.999 and 0.907 on the training and test data,*** SHAP value and feature importance analysis revealed that the empirical categories for NO removal rate,in the order of importance,were catalyst characteristics>reaction process>preparation ***,the partial dependence plots broke the ML black box to further quantify the marginal contributions of the input features(e.g.,doping ratio,flow rate,and pore volume)to the model output *** ML approach presents a pure data-driven,interpretable framework,which provides new insights into the influence of catalyst characteristics,reaction process,and preparation conditions on NO removal.

关键词： Machine learning g-C_(3)N_(4)-based catalysts NO removal Interpretability Catalytic informatics

配体密度控制促进CsPbBr_(3)量子点激子解离与能量转移实现高效CO_(2)光催化还原

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Science Bulletin 2024年第7期69卷 901-912页

作者：钟丰忆盛剑平杜晨宇何烨孙艳娟董帆 School of Resources and Environment University of Electronic Science and Technology of ChinaChengdu 611731China research center for carbon-neutral environmental&energy technology Institute of Fundamental and Frontier SciencesUniversity of Electronic Science and Technology of ChinaChengdu 611731China

Perovskite quantum dots(PQDs) hold immense potential as photocatalysts for CO_(2) reduction due to their remarkable quantum properties,which facilitates the generation of multiple excitons,providing the necessary high-energy electrons for CO_(2) ***,harnessing multi-excitons in PQDs for superior photocatalysis remains challenging,as achieving the concurrent dissociation of excitons and interparticle energy transfer proves *** study introduces a ligand density-controlled strategy to enhance both exciton dissociation and interparticle energy transfer in CsPbBr_(3) *** CsPbBr_(3) PQDs with the regulated ligand density exhibit efficient photocatalytic conversion of CO_(2) to CO,achieving a 2.26-fold improvement over unoptimized counterparts while maintaining chemical *** analytical techniques,including Kelvin probe force microscopy,temperaturedependent photoluminescence,femtosecond transient absorption spectroscopy,and density functional theory calculations,collectively affirm that the proper ligand termination promotes the charge separation and the interparticle transfer through ligand-mediated interfacial electron coupling and electronic *** work reveals ligand density-dependent variations in the gas-solid photocatalytic CO_(2) reduction performance of CsPbBr_(3) PQDs,underscoring the importance of ligand engineering for enhancing quantum dot photocatalysis.

关键词： Perovskite quantum dots Ligands Photocatalytic CO_(2)reduction Exciton dissociation Electronic coupling

Experimental and computational optimization of Prussian blue analogues as high-performance cathodes for sodium-ion batteries:A review

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Journal of energy Chemistry 2024年第6期93卷 627-662,I0015页

作者： Gwangeon Oh Junghoon Kim Shivam Kansara Hyokyeong Kang Hun-Gi Jung Yang-Kook Sun Jang-Yeon Hwang Department of energy Engineering Hanyang UniversitySeoul 04763Republic of Korea energy Storage research center Clean Energy Research DivisionKorea Institute of Science and TechnologySeoul 02792Republic of Korea Department of energy Science Sungkyunkwan UniversitySuwon 16419Republic of Korea KIST-SKKU carbon-neutral research center Sungkyunkwan UniversitySuwon 16419Republic of Korea Department of Battery Engineering Hanyang UniversitySeoul 04763Republic of Korea

In this review,we discuss the electrochemical properties of Prussian blue(PB)for Na^(+)storage by combining structural engineering and electrolyte *** integrated experimental data and density functional theory(DFT)in sodium-ion battery(SIB)research to refine the atomic arrangements and crystal lattices and introduce substitutions and *** changes affect the lattice stability,intercalation,electronic and ionic conductivities,and electrochemical *** unraveled the intricate structure-electrochemical behavior relationship by combining experimental data with computational models,including first-principles *** holistic approach identified techniques for optimizing PB and Prussian blue analog(PBA)structu ral properties for *** also discuss the tuning of electrolytes by systematically adjusting their composition,concentration,and additives using a combination of molecular dynamics(MD)simulations and DFT *** review offers a comprehensive assessment of strategies for enhancing the electrochemical properties of PB and PBAs through structural engineering and electrolyte modifications,combining experimental insights with advanced computational simulations,and paving the way for next-generation energy storage systems.

关键词： Prussian blue analogs(PBAs) Sodium ion batteries(SIBs) Structural engineering Electrolyte modifications Experiments Density functional theory(DFT)

Microbial carbon pump shapes chemical signatures of refractory dissolved organic carbon in ocean water column

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Science China Earth Sciences 2024年第7期67卷 2408-2410页

作者： Ruanhong CAI Nianzhi JIAO Fujian Key Laboratory of Marine carbon Sequestration Xiamen UniversityXiamen 361102China Department of Ocean Science The Hong Kong Universityof Science and TechnologyHong Kong SAR 999077China carbon neutral Innovation research center Xiamen UniversityXiamen 361102China

The global ocean sequesters a great amount of dissolved organic carbon(DOC),which is mainly originated from indigenous microbial activities(such as photosynthesis and chemoautotrophy)in the water column,as well as various exogenous sources such as riverine input,sediment mobilization,aerosol dissolution,hydrothermal vent effusion,and others(Cai and Jiao,2023).

关键词： ocean originated aerosol

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Recent advances and applications of single atom catalysts based electrochemical sensors

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Nano research 2024年第4期17卷 2994-3013页

作者： Mingyue Wang Mingfu Ye Jieyue Wang Yong Xu Zhendong Wang Xinyue Tong Xinya Han Kui Zhang Wenhai Wang Konglin Wu Xianwen Wei Institute of Clean energy and Advanced Nanocatalysis(iClean) School of Chemistry and Chemical EngineeringAnhui University of TechnologyMaanshan 243002China School of Materials Science and Engineering Anhui University of TechnologyMaanshan 243002China Anhui International research center of energy materials green manufacturing and biotechnology School of Chemistry and Chemical EngineeringAnhui University of TechnologyMaanshan 243002China carbon Cycle and Emission Control research center Low-Carbon Research InstituteAnhui University of TechnologyMaanshan 243002China

Single atom catalysts(SACs)have attracted considerable attention due to their unique structures and excellent catalytic performance,especially in the area of catalysis science and energy conversion and *** recent years,SACs have emerged as a new type of sensing material for constructing electrochemical sensors(ECSs),presenting excellent sensitivity,selectivity,and ***,we review the recent advances of SACs in electrochemical sensing and discuss the status quo of current SAC-based ***,the fundamentals of SAC-based ECSs are outlined,including the involved central metal atoms and various supports of SACs in this field,the detection mechanisms,and improving strategies of SAC-based ***,the important applications of SAC-based ECSs are listed and classified,covering the detection of reactive oxygen and nitrogen species,environmental pollutants,disease biomarkers,and ***,based on abundant reported cases,the current conundrums of SAC-based ECSs are summarized,and the prediction of their future developing trends is also put forward.

关键词： single atom catalysts(SACs) electrochemical sensors(ECSs) reactive oxygen and nitrogen species environmental pollutants disease biomarkers pharmaceuticals

Combustion mechanism of benzene in iron ore sintering process:experimental and simulation

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Journal of Iron and Steel research(International) 2024年第1期31卷 195-203页

作者： Zhi-gang Que Jin-ming Shi Xian-bin Ai Institute of energy research Jiangxi Academy of ScienceNanchang330096JiangxiChina Jiangxi carbon neutralization research center Nanchang330096JiangxiChina

Benzene is a typical component of volatile organic compounds(VOCs)in the iron ore sintering flue *** combustion behavior of benzene directly affects the emission of VOCs in iron ore sintering *** effects of temperature,benzene,and oxygen concentrations on the conversion ratio of benzene were investigated by experiments and numerical *** experiments were carried out in a tube reactor at temperatures of 773-1098 K,benzene concentrations of 0.01-0.03 vol.%,and oxygen concentrations of 10-21 vol.%.The numerical simulation was performed with the plug flow model in the CHEMKIN program based on a kinetic model that consists of 132 chemical species and 772 elementary step-like *** experimental results reveal that increasing the temperature and benzene concentration could signifi-cantly promote benzene *** is attributed to the increase in the reaction rates of all steps in the pathway for forming CO_(2)and H_(2)*** addition,due to the large equivalent ratio of oxygen to benzene,the conversion ratio of benzene remained constant at different oxygen *** simulation results were in good agreement with the experimental results and indicated that six elementary reactions dominated the formations of CO_(2)and H_(2)*** oxidations of C_(6)H_(5)O,CO,and C_(5)H_(4)O intermediates to CO_(2)were the limiting steps in the reaction pathways.

关键词： Benzene Volatile organic compound Iron ore sinter Combustion Simulation Temperature Oxygen

Risk assessment of oil and gas investment environment in countries along the Belt and Road Initiative

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Petroleum Science 2024年第2期21卷 1429-1443页

作者： Bao-Jun Tang Chang-Jing Ji Yu-Xian Zheng Kang-Ning Liu Yi-Fei Ma Jun-Yu Chen center for energy and environmental Policy research Beijing Institute of TechnologyBeijing100081China School of Management and Economics Beijing Institute of TechnologyBeijing100081China Collaborative Innovation center of Electric Vehicles in Beijing BeijingChina Sustainable Development research Institute for Economy and Society of Beijing BeijingChina Institute of carbon neutrality ShanghaiTech UniversityShanghai201210China

With the implementation of the Belt and Road Initiative, China is deepening its cooperation in oil and gas resources with countries along the Initiative. In order to better mitigate risks and enhance the safety of investments, it is of significant importance to research the oil and gas investment environment in these countries for China's overseas investment macro-layout. This paper proposes an indicator system including 27 indicators from 6 dimensions. On this basis, game theory models combined with global entropy method and analytic hierarchy process are applied to determine the combined weights, and the TOPSIS-GRA model is utilized to assess the risks of oil and gas investment in 76 countries along the Initiative from 2014 to 2021. Finally, the GM(1,1) model is employed to predict risk values for 2022-2025. In conclusion, oil and gas resources and political factors have the greatest impact on investment environment risk, and 12 countries with greater investment potential are selected through cluster analysis in conjunction with the predicted results. The research findings may provide scientific decisionmaking recommendations for the Chinese government and oil enterprises to strengthen oil and gas investment cooperation with countries along the Belt and Road Initiative.

关键词： Belt and Road Initiative Oil and Gas Investment Risk assessment

Unveiling the secrets of diatom-mediated calcification: Implications for the biological pump

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Science China Earth Sciences 2024年第09期67卷 2895-2909页

作者： Yiwen PAN Yifan LI Chen-Tung Arthur CHEN Zong-Pei JIANG Wei-Jun CAI Yunwen SHEN Zesheng DING Qixian CHEN Yanan DI Wei FAN Chenba ZHU Ying CHEN Ocean College Zhejiang University Hainan Institute of Zhejiang University Department of Oceanography Sun Yat-Sen University School of Marine Science and Policy University of Delaware carbon neutral Innovation research center Xiamen University

Siliceous diatoms are one of the most prominent actors in the oceans, and they account for approximately 40% of the primary production and particulate organic carbon export flux. It is believed that changes in carbon flux caused by variations in diatom distribution can lead to significant climate shifts. Although the fundamental pathways of diatom-driven carbon sequestration have long been established, there are no reports of CaCO3precipitation induced by marine diatom species. This manuscript introduces novel details regarding the enhancement of aragonite precipitation during photosynthesis in Skeletonema costatum in both artificial and natural seawater. Through direct measurements of cell surfaces via a pH microelectrode and zeta potential analyzer, it was determined that the diatom-mediated promotion of CaCO3precipitation is achieved through the creation of specific microenvironments with concentrated [CO32–] and [Ca2+] and/or the dehydrating effect of adsorbed Ca2+.Based on this mechanism, it is highly plausible that diatom-mediated calcification could occur in the oceans, an assertion that was supported by the significant deviation of total alkalinity（TA） from the conservative TA-salinity mixing line during a Skeletonema costatum bloom in the East China Sea and other similar occurrences. The newly discovered calcification pathway establishes a link between particulate inorganic and organic carbon flux and thus helps in the reassessment of marine carbon export fluxes and CO2sequestration efficiency. This discovery may have important ramifications for assessing marine carbon cycling and predicting the potential effects of future ocean acidification.

关键词： Biological carbon pump Calcification Counter carbonate pump Diatom bloom Skeletonema costatum

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On-demand engineerable visible spectrum by fine control of electrochemical reactions

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National Science Review 2024年第3期11卷 239-249页

作者： Qirong Liu Lei Liu Yongping Zheng Min Li Baofu Ding Xungang Diao Hui-Ming Cheng Yongbing Tang Advanced energy Storage technology research center Shenzhen Institute of Advanced TechnologyChinese Academy of Sciences Institute of technology for carbon neutrality Shenzhen Institute of Advanced Technology Chinese Academy of Sciences School of energy and Power Engineering North University of China School of Resource Environment and Safety EngineeringHunan University of Science and Technology School of energy and Power Engineering Beihang University Shenzhen Key Laboratory of energy Materials for carbon neutrality Shenzhen Institute of Advanced Technology Chinese Academy of Sciences Shenyang National Laboratory for Materials Science Institute of Metal Research Chinese Academy of Sciences

Tunability of optical performance is one of the key technologies for adaptive optoelectronic applications,such as camouflage clothing, displays, and infrared shielding. High-precision spectral tunability is of great importance for some special applications with on-demand adaptability but remains challenging. Here we demonstrate a galvanostatic control strategy to achieve this goal, relying on the finding of the quantitative correlation between optical properties and electrochemical reactions within materials. An electrochromic electro-optical efficiency index is established to optically fingerprint and precisely identify electrochemical redox reactions in the electrochromic device. Consequently, the charge-transfer process during galvanostatic electrochemical reaction can be quantitatively regulated, permitting precise control over the final optical performance and on-demand adaptability of electrochromic devices as evidenced by an ultralow deviation of research in a wide range of spectroelectrochemistry, electrochemical energy storage, electrocatalysis, and material chemistry.

关键词： electrochromics fine control spectral tunability high precision galvanostatic control