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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...

Simultaneous enhancement of red luminescence and thermal stability of a novel red phosphor:A Li^(+)-Eu^(3+)co-occupied site strategy in BaAl_(2)Ge_(2)O_(8)lattices

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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Journal of Rare Earths 2024年第10期42卷 1846-1854页

作者： wei Zhang Changjian Wang Xusheng qiao Xianping Fan State Key Laboratory of Silicon Materials School of Materials Science and EngineeringZhejiang UniversityHangzhou310027China Ocean Academy Zhejiang UniversityZhoushan316021China

The rapid development of phosphor-converted white light emitting diodes(pc-WLEDs)requires new red phosphors with efficient and thermally stable luminescence for high-quality warm-white ***,it is still a challenge to discover red phosphors with facile synthesis,high internal quantum efficiency(IQE),excellent thermal stability and high color ***,a novel red-emitting Eu^(3+)activated barium dialuminum digermanate(BaAl_(2)Ge_(3)O_(8),EAGO)phosphor showing strong red emission at 610 nm was *** IQE is improved from 32.91%to 78.84%by employing a charge compensation *** lithium-ion co-dop ed BAGO:Eu^(3+)phosphor exhibits a nearly twofold increase in integral photoluminescence(PL)intensity and the high color purity reaches 94.17%.Impressively,the PL intensity of the BAGO:Eu^(3+),Li^(+)phosphor drops by only 2.6%at 150℃of that at room ***,the pc-WLED using the red BAGO:Eu^(3+),Li^(+)phosphor exhibits white light with the chromaticity coordinate of(0.3515,0.3495),a high color-rendering index of 92 and a low correlated color temperature of 4746 *** these results manifest that BAGO:Eu^(3+),Li^(+)phosphor is a suitable red phosphor for nearultraviolet(NUV)chip-based pc-WLEDs.

关键词： BaAl_(2)Ge_(2)O_(8):Eu^(3+) Red phosphor Charge compensation High quantum efficiency Excellent thermal stability Rare earths

Superatom-assembled boranes,carboranes,and low-dimensional boron nanomaterials based on aromatic icosahedral B_(12)and C_(2)B_(10)

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Nano Research 2024年第7期17卷 6734-6740页

作者： qiao-qiao Yan Yan-Fang wei Qiang Chen Yue-Wen Mu Si-Dian Li Institute of Molecular Science Shanxi UniversityTaiyuan 030006China

Using the experimentally known aromatic icosahedral superatoms I_(h)B_(12)H_(12)2−and D_(5d)1,12-C_(2)B_(10)H_(12)as building blocks and based on extensive density functional theory calculations,we predict herein a series of core–shell superpolyhedral boranes and carboranes in a bottom-up approach,including the high-symmetry Th B_(12)@B_(152)H_(72)2−(2),C2h C_(2)B_(10)@B_(152)H_(72)(3),D_(3d)B_(12)@B_(144)H_(66)(4),I_(h)B_(12)@C_(24)B_(12)0H_(72)2−(6),and D_(5d)C_(2)B_(10)@C_(24)B_(12)0H_(72)(7).More interestingly,the superatom-assembled linear D2h B_(36)H_(32)^(2−)(8),close-packed planar D_(3d)B_(84)H_(60)^(2−)(10),and nearly close-packed core−shell D_(3d)B_(12)@B144H_(6)6(4)can be extended periodically to form the one-dimensional(1D)α-rhombohedral borane nanowire B_(12)H_(10)(Pmmm)(9),two-dimensional(2D)α-rhombohedral monolayer borophane B_(12)H_(6)(P m1)(11),and the experimentally known three-dimensional(3D)α-rhombohedral boron(R m)(12)which can be viewed as an assembly of the monolayer B_(12)H_(6)(11)staggered in vertical direction,setting up a bottom-up strategy to form low-dimensional boron-based nanomaterials from their borane“seeds”via partial or complete *** bonding analyses indicate that the high stability of these nanostructures originates from the spherical aromaticity of their icosahedral B_(12)or C_(2)B_(10)structural units which possess the universal skeleton electronic configuration of 1S21P61D101F8 following the Wade’s n+1 *** infrared(IR)and Raman spectra of the most-concerned neutral B_(12)@B144H_(6)6(4)and C_(2)B_(10)@C_(24)B_(12)0H_(72)(7)are computationally simulated to facilitate their experimental characterizations.

关键词： superatom-assembling bottom-up approach density functional theory superpolyhedral boranes superpolyhedral carboranes borophanes

Non-intrusive Load Monitoring Based on Graph Total Variation for Residential Appliances

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Journal of Modern Power Systems and Clean Energy 2024年第3期12卷 947-957页

作者： Xiaoyang Ma Diwen Zheng Xiaoyong deng Ying Wang Dawei deng wei Li the College of Electrical Engineering Sichuan UniversityChengdu 610065China State Grid Chongqing Electric Power Company Chongqing 400014China State Grid Sichuan Electric Power Company Chengdu 610095China State Grid Hubei Electric Power Company Limited Research Institute Wuhan 430077China

Non-intrusive load monitoring is a technique for monitoring the operating conditions of electrical appliances by collecting the aggregated electrical information at the household power *** several studies on the mining of unique load characteristics,few studies have extensively considered the high computational burden and sample *** on lowfrequency sampling data,a non-intrusive load monitoring algorithm utilizing the graph total variation(GTV)is proposed in this *** algorithm can effectively depict the load state without the need for prior ***,the combined Kmeans clustering algorithm and graph signals are used to build concise and accurate graph structures as load *** GTV representing the internal structure of the graph signal is introduced as the optimization model and solved using the augmented Lagrangian iterative *** introduction of the difference operator reduces the computing cost and addresses the inaccurate reconstruction of the graph *** low-frequency sampling data,the algorithm only requires a little prior data and no training,thereby reducing the computing *** conducted using the reference energy disaggregation dataset and almanac of minutely power dataset demonstrated the stable superiority of the algorithm and its low computational burden.

关键词： Non-intrusive load monitoring graph total variation augmented Lagrangian function smart grid

Can Industrial Structure Upgrading Restrain Industrial Land Expansion?Evidence from China

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Chinese Geographical Science 2024年第3期34卷 504-518页

作者： CHEN wei LI qiao ZHANG Sun ZHOU Xue College of Economics and Management Northwest A&F UniversityYangling Shaanxi 712100China Institute of Geographic Sciences&Natural Resources Research Chinese Academy of SciencesBeijing 100101China

China has made great achievements in industrial development and is transforming into a powerful manufacturing ***,the industrial land scale is also ***,whether industrial structure upgrading achieves the purpose of restraining industrial land expansion remains *** calculating the industrial land structure index(ILSI)and industrial land expansion scale(ILES),this study analyzed their temporal and spatial distribution characteristics at both regional and city levels from 2007to 2020 in *** show that industrial land expansion presents a different trend in the four regions,the ILES in the eastern region is the largest,and the speed of industrial land expansion has declined since 2013,but it has gradually increased since *** ILSI of the eastern and central regions is higher than that of the western and northeastern ***,a spatial Durbin model(SDM)has been established to estimate the spatial effect of industrial structure upgrading on industrial land expansion from 2007 ***,industrial structure upgrading has not slowed industrial land *** eastern and western regions require a greater amount of industrial land while upgrading the industrial *** improvement of the infrastructure level and international trade level has promoted industrial land expansion.

关键词： industrial development industrial structure upgrading industrial land expansion regional differences China