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Heteroatom doping regulates the catalytic performance of singleatom catalyst supported on graphene for ORR

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Nano Research 2024年第3期17卷 1086-1093页

作者： Ji-Kai Sun Yu-wei Pan Meng-Qian Xu Lei Sun Shaolong Zhang wei-qiao deng Dong Zhai Institute of Molecular Sciences and Engineering Institute of Frontier and Interdisciplinary ScienceShandong UniversityQingdao 266237China College of Chemistry and Environmental Engineering Shenzhen UniversityShenzhen 518060China

Replacing fossil fuels with fuel cells is a feasible way to reduce global energy shortages and environmental ***,the oxygen reduction reaction(ORR)at the cathode has sluggish kinetics,which limits the development of fuel *** is significant to develop catalysts with high catalytic activity of *** single-atom catalysts(SACs)of Pt supported on heteroatom-doped graphene are potential candidates for *** we studied the SACs of Pt with different heteroatoms doping and screened out Pt-C_(4) and Pt-C_(3)O_(1) structures with only 0.13 V overpotential for ***,it is found that B atoms doping could weaken the adsorption capacity of Pt,while N or O atoms doping could enhance *** regularity was verified on Fe *** the electronic interaction analysis between Pt and adsorbate,we explained the mechanism of this regularity and further proposed a new descriptor named corrected d-band center(ε_(d-corr))to describe *** descriptor is an appropriate reflection of the number of free electrons of the SACs,which could evaluate its adsorption *** work provides a purposeful regulatory strategy for the design of ORR catalysts.

关键词： single-atom catalyst(SAC) oxygen reduction reaction(ORR) heteroatom doping corrected d-band center descriptor

Enhanced nitrite electroreduction to ammonia via interfacial dual-site adsorption

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Journal of Energy Chemistry 2024年第9期96卷 328-335页

作者： Xiaokang Chen Shengliang Zhai Yi Tan Le Su Dong Zhai wei-qiao deng Hao Wu Institute of Frontier Chemistry School of Chemistry and Chemical EngineeringShandong UniversityQingdao 266071ShandongChina College of Physics and Information Engineering Shanxi Normal UniversityTaiyuan 030031ShanxiChina Suzhou Research Institute of Shandong University Suzhou 215123JiangsuChina

The nitrite(NO_(2)^(−))to ammonia(NH3)electroreduction reaction(NO_(2)^(−)RR)would be impeded by sluggish proton-coupled electron transfer kinetics and competitive hydrogen evolution reaction(HER).A key to improving the NH_(3) selectivity is to facilitate adsorption and activation of NO_(2)^(−),which is generally undesirable in unitary *** this work,an efficient NO_(2)^(−)RR catalyst is constructed by cooperating Pd with In2O3,in which NO_(2)^(−)could adsorb on interfacial dual-site through“Pd–N–O–In”linkage,leading to strengthened NO_(2)^(−)adsorption and easier N=O bond cleavage than that on unitary Pd or ***,the Pd/In_(2)O_(3)composite exhibits moderate H^(*)adsorption,which may facilitate protonation kinetics while inhibiting competitive *** a result,it exhibits a fairly high NH_(3)yield rate of 622.76 mmol h^(−1)g^(−1)cat with a Faradaic efficiency(FE)of 95.72%,good selectivity of 91.96%,and cycling stability towards the NO_(2)^(−)RR,surpassing unitary In_(2)O_(3)and Pd/C ***,computed results indicate that NH_(3)production on Pd/In_(2)O_(3)follows the deoxidation to hydrogenation *** work highlights the significance of H^(*)and NO_(2)^(−)adsorption modulation and N=O activation in NO_(2)^(−)RR electrochemistry by creating synergy between a mediocre catalyst with an appropriate cooperator.

关键词： Dual-site adsorption Nitrite electroreduction Ammonia Pd Hydrogenation

Dual-conductive metal-organic framework@MXene heterogeneity stabilizes lithium-ion storage

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Journal of Energy Chemistry 2023年第1期76卷 368-376,I0009页

作者： Lanju Sun Honglei Wang Shengliang Zhai Jikai Sun Xu Fang Hongyan Yang Dong Zhai Chengcheng Liu wei-qiao deng Hao Wu Institute of Molecular Sciences and Engineering Institute of Frontier and Interdisciplinary ScienceShandong UniversityQingdao 266237ShandongChina

Although a few pristine metal-organic frameworks(MOFs) of graphene analogue topology exhibit high intrinsic electrical conductivity, their use in lithium-ion batteries(LIBs) is still hampered by unfavorable Li+adsorption energy(ΔEa). In this paper, an electroconductive ferrocene-based MOF@MXene heterostructure is built to provide stable anodes for Li+storage. Charge density difference and planar average potential charge density show substantial redistribution of charges at the interfaces, transferring from MXene to MOF layers. Moreover, density functional theory(DFT) calculations reveal that the interaction between MXene and MOF significantly increases the ΔEa. As a result, the heterostructure anode exhibits high capacities and outstanding cycling stability with a capacity retention of 80% after 5000 cycles at 5 A g^(-1), outperforming mono-component MXene and MOF. Furthermore, the heterostructure anode is built into a full cell with a commercial NCM 532 cathode, delivering a high energy density of 611 Wh kg^(-1)and power density of 7600 W kg^(-1). The developed conductive MOF@MXene heterogeneity for improved LIB offers valuable insights into the design of advanced electrode materials for energy storage.

关键词： MXene Metal-organic framework Heterostructure Lithium-ion battery Adsorption energy

Efficient fixation of CO_2 at mild conditions by a Cr-conjugated microporous polymer

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Journal of Energy Chemistry 2014年第1期23卷 22-28页

作者： Yong Xie Rui-Xia Yang Nian-Yu Huang Hua-Jun Luo wei-qiao deng Hubei Key Laboratory of Natural Products Research and Development College of Chemistry and Life SciencesChina Three Gorges University State Key Laboratory of Molecular Reaction Dynamics Dalian National Laboratory for Clean EnergyDalian Institute of Chemical PhysicsChinese Academy of Sciences

We reported a bifunctional material, Cr-salen implanted conjugated microporous polymer(Cr-CMP), which is able to capture excellent CO2amounts and has a remarkable catalytic activity towards the cycloaddition reaction of CO2to epoxides forming cyclic carbonates at mild conditions without additional solvents. This heterogeneous Cr-CMP catalyst has a superior catalytic activity to its related homogeneous catalyst and can be reused more than ten times without a significant decrease in catalytic activity.

关键词： carbon dioxide epoxides cyclic carbonate polymer capture capacity

Accurate van der Waals force field for gas adsorption in porous materials

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Accurate van der Waals force field for gas adsorption in por...

A performance prediction method for on-site chillers based on dynamic graph convolutional network enhanced by association rules

第十三届全国量子化学会议

作者： Lei Sun wei-qiao,deng State Key Laboratory of Molecular Reaction Dynamics Dalian National Laboratory for Clean EnergyDalian Institute of Chemical PhysicsChinese Academy of Sciences

So far, a number of force fields(FFs) have been developed for biological macromolecules, inorganic/organic compounds, condensed phase and chemical reactions. Each FF has its particular advantages and applicable range. To investigate the gas adsorption process in porous materials, it is critical to develop an accurate and suitable FF. Herein, we develop an accurate van der Waals force field(VDW FF) based on the Morse and Coulomb potentials to model gas uptake in porous *** clusters were used to explore van der Waals interactions between gas molecules and porous materials. The parameters of the accurate van der Waals force field were determined by QM *** validate the force field, the prediction results from the VDW FF were compared with standard FFs, such as UFF, Dreiding, Pcff and *** results from the VDW FF were in excellent agreement with the experimental measurements. This force field can be applied to the prediction of the gas density(H, CO, CH, CH, N, O) and adsorption performance inside porous materials, such as covalent organic frameworks(COFs), zeolites and metal organic frameworks(MOFs),consisting of H, B, N, C, O, S, Si, Al, Zn, Mg, Ni and Co.

关键词： force field van der Waals force Morse potential quantum mechanical calculations gas adsorption

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Building Simulation 2024年第7期17卷 1213-1229页

作者： qiao deng Zhiwen Chen Wanting Zhu Zefan Li Yifeng Yuan weihua Gui School of Automation Central South UniversityChangsha 410083China Xiangjiang Laboratory of Hunan Province Changsha 410205China Shenzhen DAS Intellitech Co. Ltd.Shenzhen 518057China

Accurately predicting the chiller coefficient of performance(COP)is essential for improving the energy efficiency of heating,ventilation,and air conditioning(HVAC)systems,significantly contributing to energy conservation in *** performance prediction methods often overlook the dynamic interaction among sensor variables and face challenges in using extensive historical data efficiently,which impedes accurate *** overcome these challenges,this paper proposes an innovative on-site chiller performance prediction method employing a dynamic graph convolutional network(GCN)enhanced by association *** distinctive feature of this method is constructing an association graph bank containing static graphs in each operating mode by mining the association rules between various sensor variables in historical operating data.A real-time graph is created by analyzing the correlation between various sensor variables in the current operating *** graph is fused online with the static graph in the current operating mode to obtain a dynamic graph used for feature extraction and training of *** effectiveness of this method has been empirically confirmed through the operational data of an actual building chiller *** analysis with state-of-the-art methods highlights the superior performance of the proposed method.

关键词： chillers performance prediction dynamic graph convolutional network association rules operating modes

Efficacy of a Nutritional Cream Intervention to Treat Depression in Rescuers:A Randomized Controlled Trial

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Biomedical and Environmental Sciences 2024年第7期37卷 754-761页

作者： qiao Wang Hengyu Luan Chunyan Li Rufang Gong Qiongxuan Li Jiayi deng Xiaoyong Sai Department of Statistics and Epidemiology The Graduate School of the Chinese PLA General HospitalBeijing 100853China Comprehensive Internal Medicine Western Medical Branch of PLA General HospitalBeijing 100144China Department of Respiratory The First Medical Center of PLA General HospitalBeijing 100853China Department of Pharmacy Intravenous Admixture Services(PIVAS) The First Medical Center of PLA General HospitalBeijing 100853China

Objective To explore the effectiveness of a nutritional intervention in rescuers who screened positive for *** A randomized controlled trial design was *** June to August,2022,4,460 rescuers were screened using the Self-Rating Depression Scale(SDS),and 1,615 positive cases were ***-one volunteers were recruited and randomly divided into a nutritional intervention group and a control *** intervention group received health education and nutritional intervention(a compound paste therapy primarily composed of red roses and Seville orange flowers),while the control group received psychological *** scores were assessed before and after the *** There was a statistically significant decline in SDS scores in the nutritional intervention group after the intervention(P<0.05).Furthermore,the SDS scores of the intervention group were significantly lower than those of the control group,both before and after the intervention(P<0.05).No severe adverse reactions were observed during safety *** The nutritional intervention effectively reduced the depression scores in *** nutritional intervention is recommended for rescuers who initially screen positive for depression.

关键词： Nutritional intervention Rescuers Depression Randomized controlled trial

Identifying the geographical origin and processing technology of Moyao(Myrrh)on the basis of near-infrared spectroscopy combined with chemometrics

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Journal of Traditional Chinese Medicine 2024年第3期44卷 505-514页

作者： XU Ningning YAN Ganming XU Fengjie deng Linfeng qiao Xinjiang LU Changzheng CHENG Shaomin TCM Diagnosis Institute College of Traditional Chinese MedicineJiangxi University of Chinese MedicineNanchang 330004China TCM Processing Institute Pharmaceutical CollegeJiangxi University of Chinese medicineNanchang 330004China School of Electronic Information and Artificial Intelligence Shaanxi University of Science and TechnologyXi'an 710021China Jiangzhong Pharmaceutical Co. Ltd.Nanchang 330096China Jiangxi Guhan Refined Chinese Herbal Pieces Co. Ltd.Nanchang330041.China

OBJECTIVE:To evaluate the quality of Moyao(Myrrh)in the identification of the geographical origin and processing of the ***:Raw Moyao(Myrrh)and two kinds of Moyao(Myrrh)processed with vinegar from three countries were identified using near-infrared(NIR)spectroscopy combined with chemometric *** component analysis(PCA)was used to reduce the dimensionality of the data and visualize the clustering of samples from different categories.A classical chemometric algorithm(PLS-DA)and two machine learning algorithms[K-nearest neighbor(KNN)and support vector machine]were used to conduct a classification analysis of the near-infrared spectra of the Moyao(Myrrh)samples,and their discriminative performance was ***:Based on the accuracy,precision,recall rate,and F1 value in each model,the results showed that the classical chemometric algorithm and the machine learning algorithm obtained positive *** all of the chemometric analyses,the NIR spectrum of Moyao(Myrrh)preprocessed by standard normal variation or Multivariate scattering correction combined with KNN achieved the highest accuracy in identifying the geographical origins,and the accuracy of identifying the processing technology established by the KNN method after first-order derivative pretreatment was the *** best accuracy of geographical origin discrimination and processing technology discrimination were 0.9853 and 0.9706 ***:NIR spectroscopy combined with chemometric technology can be an important tool for tracking the origin and processing technology of Moyao(Myrrh)and can also provide a reference for evaluations of its quality and the clinical use.

关键词： Moyao(Myrrh) near-infrared spectroscopy geographical origin processing technology

The light and hypoxia induced gene ZmPORB1 determines tocopherol content in the maize kernel

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Science China(Life Sciences) 2024年第3期67卷 435-448页

作者： Nannan Liu Yuanhao Du Shijuan Yan wei Chen Min deng Shutu Xu Hong Wang wei Zhan Wenjie Huang Yan Yin Xiaohong Yang qiao Zhao Alisdair R.Fernie Jianbing Yan National Key Laboratory of Crop Genetic Improvement Huazhong Agricultural UniversityWuhan 430070China Hubei Hongshan Laboratory Wuhan 430070China Agro-biological Gene Research Center Guangdong Academy of Agricultural SciencesGuangzhou 510640China College of Agronomy Hunan Agricultural UniversityChangsha 410128China College of Agronomy Northwest A&F UniversityXi'an 710000China State Key Laboratory of North China Crop Improvement and Regulation Hebei Sub-center of National Maize Improvement Center of ChinaCollege of AgronomyHebei Agricultural UniversityBaoding 071001China College of Life Sciences South-Central Minzu UniversityWuhan 430070China Plant Science Facility of the Institute of Botany Chinese Academy of SciencesBeijing 100093China National Maize Improvement Center of China Beijing Key Laboratory of Crop Genetic ImprovementChina Agricultural UniversityBeijing 100093China Shenzhen Key Laboratory of Synthetic Genomics Guangdong Provincial Key Laboratory of Synthetic GenomicsShenzhen Institute of Synthetic BiologyShenzhen Institute of Advanced TechnologyChinese Academy of SciencesShenzhen 518055China Max Planck Institute of Molecular Plant Physiology Potsdam-Golm 14476Germany

Tocopherol is an important lipid-soluble antioxidant beneficial for both human health and plant growth. Here, we fine mapped a major QTLqVE1 affecting γ-tocopherol content in maize kernel, positionally cloned and confirmed the underlying gene ZmPORB1(por1), as a protochlorophyllide oxidoreductase. A 13.7 kb insertion reduced the tocopherol and chlorophyll content, and the photosynthetic activity by repressing ZmPORB1 expression in embryos of NIL-K22, but did not affect the levels of the tocopherol precursors HGA(homogentisic acid)and PMP(phytyl monophosphate). Furthermore, ZmPORB1 is inducible by low oxygen and light, thereby involved in the hypoxia response in developing embryos. Concurrent with natural hypoxia in embryos, the redox state has been changed with NO increasing and H_(2)O_(2) decreasing, which lowered γ-tocopherol content via scavenging reactive nitrogen species. In conclusion, we proposed that the lower lightharvesting chlorophyll content weakened embryo photosynthesis, leading to fewer oxygen supplies and consequently diverse hypoxic responses including an elevated γ-tocopherol consumption. Our findings shed light on the mechanism for fine-tuning endogenous oxygen concentration in the maize embryo through a novel feedback pathway involving the light and low oxygen regulation of ZmPORB1 expression and chlorophyll content.

关键词： maize tocopherol hypoxia photosynthesis ZmPORB1