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能源与人工智能(英文) 2023年第2期12卷 116-127页

作者： Sitaram Meduri Jalaiah Nandanavanam Department of Mechanical Engineering Hyderabad CampusBITS-PilaniHyderabad500078India

Metal organic frameworks (MOFs) are considered as potential materials for hydrogen storage. The hydrogen uptake is influenced by several parameters (e.g., temperature, pressure, isosteric heat of adsorption, BET surface area). Of late, machine learning (ML) technique is used to assess the role of input features on the prediction. In the present study, a few ML models are selected, trained, and evaluated. The best and least performing models are tuned for hyperparameters. The results show that hyperparameter tuning (HPT) significantly increases the coefficient of determination (R2) of the least-performing model, the support vector regression (SVR). In contrast, the improvement in R2 with HPT is marginal for the best-performing model, the extra tree (ET), with a mean absolute error (MAE) of 0.088 wt% and R2 of 0.9945. The predictions made by the hyperparameter tuned extra tree model are explained using the Shapley additive explanations (SHAP) and contours together. The order of importance of input features in predicting the hydrogen uptake is identified as follows: temperature, pressure, isosteric heat of adsorption, and BET surface area. The SHAP dependence plots suggest that pressure is the common interactive feature among the input features in predicting hydrogen uptake. The present study helped understand the role of input features collectively in predicting the hydrogen uptake of MOFs.

关键词： Fuel cell vehicles hydrogen uptake Metal organic frameworks Machine learning Hyperparameter tuning SHAP

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Tailoring MgH_(2) for hydrogen storage through nanoengineering and catalysis

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Journal of Magnesium and Alloys 2022年第11期10卷 2946-2967页

作者： Zhao Ding Yuting Li Hang Yang Yangfan Lu Jun Tan Jianbo Li Qian Li Yu'an Chen Leon L.Shaw Fusheng Pan College of Materials Science and Engineering National Engineering Research Center for Magnesium AlloysChongqing UniversityChongqing 400044China The State Key Laboratory of Refractories and Metallurgy Institute of Advanced Materials and NanotechnologyWuhan University of Science and TechnologyWuhan 430081China Department of Mechanical Materials and Aerospace EngineeringIllinois Institute of TechnologyChicago 60616United States

hydrogen energy has been recognized as “Ultimate Power Source” in the 21st century, which could be the best solution to the looming energy crisis and climate degeneration in the near future. Due to its high safety, low price, abundant resources and decent hydrogen storage density, magnesium based solid-state hydrogen storage materials are becoming the leading candidate for onboard hydrogen storage. However,the high operation temperature and slow reaction rate of MgH_(2), as a result of the large formation enthalpy and high reaction activation energy,respectively, are the first and most difficult problems we need to face and overcome to realize its industrialization. Herein, a state-of-the-art review on tailoring the stable thermodynamics and sluggish kinetics of hydrogen storage in MgH_(2), particularly through nanoengnieering and catalysis is presented, aiming to provide references and solutions for its promotion and application. Promising methods to overcome the challenges faced by MgH_(2)/Mg, such as bidirectional catalysts and nanoconfinement with in-situ catalysis are compared and the required improvements are discussed to stimulate further discussions and ideas in the rational design of MgH_(2)/Mg systems with ability for hydrogen release/uptake at lower temperatures and cycle stability in the near future.

关键词： hydrogen storage materials MgH_(2) Nanoengineering Catalysis hydrogen release hydrogen uptake

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Synthesis and Properties of Porous Organic Polymers from a Rigid Macrocyclic Building Block

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Chinese Journal of Chemistry 2013年第5期31卷 577-581页

作者： Jingru Song Zhitang Huang Qiyu Zheng Beijing National Laboratory for Molecular Science CAS Key Laboratory of Molecular Recognition and Function Institute of Chemistry Chinese Academy of Sciences Beijing 100190 China

Two rigid macrocyclic CTV-based porous organic polymers, Click-POP-1 and Click-POP-2, have been synthe- sized by Click reaction of a cyclotriveratrylene analogue with alkyne groups and aromatic azides in one pot. FTIR, solid 13C NMR and elemental analysis confirmed the formation of the polymers. Both of them possess high thermo-stability which is up to 410 and 900 ℃, respectively, and moderate hydrogen storage properties with 0.46 wt% at 77 K. Their nitrogen uptake showed type-I isotherm with BET surface areas up to 342 and 317 m2·g ^-1.

关键词： cyclotriveratrylene porous organic polymer hydrogen uptake click reaction amorphous

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Desulfovibrio vulgaris as a model microbe for the study of corrosion under sulfate-reducing conditions

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mLife 2022年第1期1卷 13-20页

作者： Toshiyuki Ueki Derek R.Lovley Key Laboratory for Anisotropy and Texture of Materials Ministry of EducationElectrobiomaterials InstituteNortheastern UniversityShenyangChina Department of Microbiology University of Massachusetts AmherstMAUSA.

Corrosion of iron-containing metals under sulfate-reducing conditions is an economically important *** strains now known as Desulfovibrio vulgaris served as the model microbes in many of the foundational studies that developed existing models for the corrosion of iron-containing metals under sulfate-reducing *** mechanisms for corrosion by *** include:(1)H2 consumption to accelerate the oxidation of Fe0 coupled to the reduction of protons to H2;(2)production of sulfide that combines with ferrous iron to form iron sulfide coatings that promote H2 production;(3)moribund cells release hydrogenases that catalyze Fe0 oxidation with the production of H2;(4)direct electron transfer from Fe0 to cells;and(5)flavins serving as an electron shuttle for electron transfer between Fe0 and *** demonstrated possibility of conducting transcriptomic and proteomic analysis of cells growing on metal surfaces suggests that similar studies on *** corrosion biofilms can aid in identifying proteins that play an important role in *** for making targeted gene deletions in *** are available for functional genetic *** approaches,coupled with instrumentation for the detection of low concentrations of H2,and proven techniques for evaluating putative electron shuttle function,are expected to make it possible to determine which of the proposed mechanisms for *** corrosion are most important.

关键词： corrosion Desulfovibrio electron shuttle extracellular electron transfer Fe0 oxidation hydrogenase hydrogen uptake sulfate reduction sulfide

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