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Machine learning molecular dynamics simulation identifying weakly negative effect of polyanion rotation on Li-ion migration

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npj Computational Materials 2023年第1期9卷 1276-1286页

作者： Zhenming Xu Huiyu Duan Zhi Dou Mingbo Zheng Yixi Lin Yinghui Xia Haitao Zhao Yongyao Xia College of Materials Science and Technology Nanjing University of Aeronautics and Astronautics210016 NanjingChina Center for Intelligent and Biomimetic Systems Shenzhen Institutes of Advanced Technology(SIAT)Chinese Academy of Sciences(CAS)518055 ShenzhenChina Department of Chemistry and Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials Institute of New EnergyiChEm(Collaborative Innovation Center of Chemistry for Energy Materials)Fudan University200433 ShanghaiChina

Understanding the physical picture of Li ion transport in the current ionic conductors is quite essential to further develop lithium superionic conductors for solid-state *** traditional practice of directly extrapolating room temperature ion diffusion properties from the high-temperature(>600 K)ab initio molecular dynamics simulations(AIMD)simulations by the Arrhenius assumption unavoidably cause some ***,the ultralong-time molecular dynamics simulation based on the machine-learning interatomic potentials(MLMD)is a more suitable tool to probe into ion diffusion events at low temperatures and simultaneously keeps the accuracy at the density functional theory ***,by the low-temperature MLMD simulations,the non-linear Arrhenius behavior of Li ion was found for Li3ErCl6,which is the main reason for the traditional AIMD simulation overestimating its ionic *** 1μs MLMD simulations capture polyanion rotation events in Li_(7)P_(3)S_(11) at room temperature,in which four[PS_(4)]^(3−)tetrahedra belonging to a part of the longer-chain[P_(2)S_(7)]4−group are noticed with remarkable rotational motions,while the isolated group[PS_(4)]^(3−)does not ***,no polyanion rotation is observed in Li10GeP_(2)S12,β-Li3PS_(4),Li3ErCl6,and Li3YBr6 at 300 K during 1μs simulation ***,the ultralong-time MLMD simulations demonstrate that not only there is no paddle-wheel effect in the crystalline Li_(7)P_(3)S_(11) at room temperature,but also the rotational[PS_(4)]^(3−)polyanion groups have weakly negative impacts on the overall Li ion *** ultralong-time MLMD simulations deepen our understanding of the relationship between the polyanion rotation and cation diffusion in ionic conductors at room environments.

关键词： rotation dynamics effect

Unraveling the role of Ti3C2 MXene underlayer for enhanced photoelectrochemical water oxidation of hematite photoanodes

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Journal of Energy Chemistry 2021年第7期30卷 147-154,I0005页

作者： Haiyan Ji Shan Shao Guotao Yuan Cheng Lu Kun Feng Yujian Xia Xiaoxin Lv Jun Zhong Hui Xu Jiujun Deng School of Materials Science and Engineering Jiangsu UniversityZhenjiang 212013JiangsuChina Institute for Energy Research Jiangsu UniversityZhenjiang 212013JiangsuChina Institute of Functional Nano and Soft Materials Laboratory(FUNSOM) Jiangsu Key Laboratory for Carbon-Based Functional Materials&DevicesSoochow UniversitySuzhou 215123JiangsuChina Automotive Engineering Research Institute Jiangsu UniversityZhenjiang 212013JiangsuChina

Hematite is regarded as a promising photoanode for photoelectrochemical(PEC) water ***,the charge recombination occurred at the interface of FTO/hematite strictly limits the PEC performance of ***,we reported a Ti3C2 MXene underlayer modified hematite(Ti-Fe2O3) photoanode via a simple drop-casting followed by hydrothermal and annealing *** to the bifunctional role of Ti3C2 MXene underlayer in improving the interfacial properties of FTO/hematite and providing Ti source for the construction of Fe2 TiO5/Fe2O3 heterostructure in hematite nanostructure,the bulk and interfacial charge transfer dynamics of hematite are significantly enhanced,and consequently enhancing the PEC *** with the pristine hematite,the as-prepared Ti-Fe2O3 photoanode shows an increased photocurrent density from 0.80 mA/cm^(2) to 1.30 mA/cm^(2) at 1.23 V ***,a further promoted PEC performance including a dramatically increased photocurrent density of 2.49 mA/cm^(2) at1.23 V *** and an obviously lowered onset potential is achieved for the Ti-Fe2O3 sample after the subsequent surface F-treatment and the loading of FeNiOOH *** results suggest that the introduction of Ti3C2 MXene underlayer is a facile but effective approach to improve the PEC water splitting activity of hematite.

关键词： Hematite Photoelectrochemical Water splitting Ti3C2 MXene Underlayer

high-quality assembly and methylome of a Tibetan wild tree peony genome(Paeonia ludlowii)reveal the evolution of giant genome architecture

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Horticulture Research 2023年第12期10卷 248-263页

作者： Pei-Xuan Xiao Yuanrong Li Jin Lu Hao Zuo Gesang Pingcuo Hong Ying Fan Zhao Qiang Xu Xiuli Zeng Wen-Biao Jiao National Key Laboratory for Germplasm Innovation&Utilization of Horticultural Crops Huazhong Agricultural UniversityWuhan 430070China Hubei Hongshan Laboratory Wuhan 430070China Qinghai-Tibet Plateau Fruit Trees Scientific Observation Test Station(Ministry of Agriculture and Rural Affairs) LhasaTibet 850032China Institute of Vegetables Tibet Academy of Agricultural and Animal Husbandry SciencesLhasaTibet 850002China

Tree peony belongs to one of the Saxifragales families,*** is one of the most famous ornamental plants,and is also a promising woody oil *** two Paeoniaceae genomes have been released,their assembly qualities are still to be ***,more genomes from wild peonies are needed to accelerate genomic-assisted *** we assemble a high-quality and chromosome-scale 10.3-Gb genome of a wild Tibetan tree peony,Paeonia ludlowii,which features substantial sequence divergence,including around 75%specific sequences and gene-level differentials compared with other peony *** phylogenetic analyses suggest that Saxifragales and Vitales are sister taxa and,together with rosids,they are the sister taxon to *** *** genome is characterized by frequent chromosome reductions,centromere rearrangements,broadly distributed heterochromatin,and recent continuous bursts of transposable element(TE)movement in peony,although it lacks recent whole-genome *** recent TE bursts appeared during the uplift and glacial period of the Qinghai-Tibet Plateau,perhaps contributing to adaptation to rapid climate *** integrated analyses with methylome data revealed that genome expansion in peony might be dynamically affected by complex interactions among TE proliferation,TE removal,and DNA methylation *** interactions also impact numerous recently duplicated genes,particularly those related to oil biosynthesis and flower *** genome resource will not only provide the genomic basis for tree peony breeding but also shed light on the study of the evolution of huge genome structures as well as their protein-coding genes.

关键词： Tibetan evolution breeding

Strain engineering of electronic and magnetic properties of Ga_2S_2 nanoribbons

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Chinese Physics B 2017年第5期26卷 326-332页

作者：王宝基李晓华张利伟王国东柯三黄 School of Physics and Electronic Information Engineering Henan Polytechnic University MOE Key Labortoray of Microstructured Materials School of Physics Science and Engineering Tongji University

Using first-principles calculations, we study the tailoring of the electronic and magnetic properties of gallium sulfide nanoribbons（Ga2S2NRs） by mechanical strain. Hydrogen-passivated armchair-and zigzag-edged NRs（ANRs and ZNRs）with different widths are investigated. Significant effects in band gap and magnetic properties are found and analyzed. First,the band gaps and their nature of ANRs can be largely tailored by a strain. The band gaps can be markedly reduced, and show an indirect-direct（I-D） transition under a tensile strain. While under an increasing compressive strain, they undergo a series transitions of I-D-I-D. Five strain zones with distinct band structures and their boundaries are identified. In addition,the carrier effective masses of ANRs are also tunable by the strain, showing jumps at the boundaries. Second, the magnetic moments of（ferromagnetic） ZNRs show jumps under an increasing compressive strain due to spin density redistribution,but are unresponsive to tensile strains. The rich tunable properties by stain suggest potential applications of Ga2S2 NRs in nanoelectronics and optoelectronics.

关键词： compressive zigzag tunable tensile transitions ferromagnetic sulfide ribbon metallic redistribution

Cryo-induced closely bonded heterostructure for effective CO2 conversion:The case of ultrathin BP nanosheets/g-C3N4

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Journal of Energy Chemistry 2020年第10期29卷 89-95页

作者： Guli Zhou Jinman Yang Xingwang Zhu Qidi Li Qing Yu Wiam El-alami Chongtai Wang Yuanbin She Junchao Qian Hui Xu Huaming Li School of Chemistry and Chemical Engineering Institute for Energy ResearchJiangsu UniversityZhenjiang 212013JiangsuChina School of Chemistry and Chemical Engineering Key Laboratory of Electrochemical Energy Storage and Energy Conversion of Hainan ProvinceHainan Normal UniversityHaikou 571158HainanChina State Key Laboratory Breeding Base of Green Chemistry-Synthesis Technology College of Chemical EngineeringZhejiang University of TechnologyHangzhou 310014ZhejiangChina School of Chemistry Biology and Materials EngineeringSuzhou University of Science and TechnologySuzhou 215009JiangsuChina

Black phosphorus(BP),an interesting and multi-functional non-metal material,has attracted widespread *** this work,2D BP/2D g-C3N4 heterostructure had been fabricated at extremely low temperature,which was used to reduce CO2 for the first *** introduction of 2D BP,the separation of photogenerated holes and electrons was extremely boosted,and composites showed excellent photocatalytic performance(CO2 to CO).Meanwhile,the targeted composite could keep high selectivity for CO generation and CO generation rate can be up to 187.7μmol g−1 h^−*** formation process of the unique heterostructure and the key factor affecting the photocatalytic performance were also *** work provides a new approach for designing metal free photocatalyst,which is used for CO2 reduction.

关键词： 2D BP 2D g-C3N4 Heterostructure CO2 photoreduction

highly efficient perovskite solar cells based on symmetric hole transport material constructed with indaceno[1,2-b:5,6-b’]dithiophene core building block

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Journal of Energy Chemistry 2020年第4期29卷 98-103页

作者： Cheng Wu Cheng Chen Li Tao Xingdong Ding Mengmeng Zheng Hongping Li Gongqiang Li Hongfei Lu Ming Cheng Institute for Energy Research Key Laboratory of ZhenjiangJiangsu UniversityZhenjiang 212013JiangsuChina School of Environmental and Chemical Engineering Jiangsu University of Science and TechnologyZhenjiang 212003JiangsuChina Key Laboratory of Flexible Electronic(KLOFE)&Institute of Advanced Materials(IAM) Nanjing Tech University(NanjingTech)Nanjing 211816JiangsuChina

Two novel hole transport materials (HTMs) with indaceno[1,2-b:5,6-b’]dithiophene (IDT) as core building blocks,termed IDT1 and IDT2,were designed and *** side alkyl chains were introduced to regulate and control the morphology and stacking behavior of HTMs,and the peripheral triarylamine arms were introduced to adjust the energy levels and to facilitate efficient hole *** in mesoporous structured perovskite solar cells (PSCs),HTM IDT1 achieved higher power conversion efficiency (PCE,19.55%) and better stability than Spiro-OMeTAD (19.25%) and IDT2 (15.77%) based *** results suggest the potential of IDTl as a promising HTM for PSCs.

关键词： Perovskite solar cell Hole transport material Mesoporous Indaceno[1,2-b,6-b’]dithiophene

All boron-based 2D material as anode material in Li-ion batteries

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Journal of Energy Chemistry 2018年第6期27卷 1651-1654页

作者： Ning Jiang Biao Li Fanghua Ning Dingguo Xia Beijing Key Lab of Theory and Technology for Advanced Batteries Materials College of Engineering Peking University Beijing 100874China

To design the high-energy-density Li-ion batteries, the anode materials with high specific capacity haveattracted much attention. In this work, we adopt the first principles calculations to investigate the pos-sibility of a new two dimensional boron material, named Be, as anode material for Li-ion batteries. Thecalculated results show that the maximum theoretical specific capacity of Bc is 1653mAh g-1 （LiBl.s）.Additionally, the energy barriers of Li ion and Li vacancy diffusion are 330 meV and 110 meV, respec-tively, which imply fast charge and discharge ability for B6 as an anode material. The theoretical findingsreported in this work suggest that BG is a potential candidate as anode material of high-energy-density Li-ion batteries.

关键词： Ali boron-based 2D material Anode materials Li-ion batteries First principles calculations

Unveiling the Underlying Mechanism of Transition Metal Atoms Anchored Square Tetracyanoquinodimethane Monolayers as Electrocatalysts for N_(2) Fixation

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Energy & Environmental Materials 2022年第2期5卷 533-542页

作者： Shengyao Lv Chunxiang Huang Guoliang Li Liming Yang Hubei Key Laboratory of Bioinorganic Chemistry and Materia Medica Key Laboratory of Material Chemistry for Energy Conversion and StorageMinistry of EducationHubei Key Laboratory of Materials Chemistry and Service FailureHubei Engineering Research Center for Biomaterials and Medical Protective MaterialsSchool of Chemistry and Chemical EngineeringHuazhong University of Science and TechnologyWuhan 430074China Key Laboratory of Theoretical Chemistry of Environment Ministry of EducationCenter for Computational Quantum ChemistrySchool of ChemistrySouth China Normal UniversityGuangzhou 510006China

We for the first time systematically studied the structures and electrochemical nitrogen reduction reaction properties of two-dimensional single transition-metal anchored square tetracyanoquinodimethane monolayers(labeled as:TM-sTCNQ,TM=3d,4d,5d series transition metals)by employing density functional theory *** highthroughput screenings and full reaction path researches,two promising electrochemical nitrogen reduction reaction catalysts Nb-sTCNQ and MosTCNQ have been *** nitrogen reduction reaction onset potential on Nb-sTCNQ is as low as−0.48 ***,the Nb-sTCNQ catalyst can quickly desorb NH3 produced with a free energy of 0.65 eV,giving Nb-sTCNQ excellent catalytic cycle *** high catalytic activity of the two materials might be attributed to the effective charge transfer between the active center and adsorbed N_(2),which enables the active center to adsorb and activate inert N_(2) molecules well,and the reduction processes require small energy input(i.e.,the maximum free energy changes are small).This work provides insights for finding highly efficient,stable,and low-cost nitrogen reduction reaction *** hope our results can promote further experimental and theoretical research of this field.

关键词： 2D TM-sTCNQ monolayers density functional theory method electrochemical nitrogen reduction reaction high-throughput screening single-atom catalysts

Liquid-phase sintering enabling mixed ionic-electronic interphases and free-standing composite cathode architecture toward high energy solid-state battery

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Nano Research 2022年第7期15卷 6156-6167页

作者： Xiang Han Weijun Zhou Minfeng Chen Linshan Luo Lanhui Gu Qiaobao Zhang Jizhang Chen Bo Liu Songyan Chen Wenqing Zhang College of Materials Science and Engineering Nanjing Forestry UniversityNanjing 210037China Department of Physics Xiamen UniversityXiamen 361005China College of Mathematics and Physics Jinggangshan UniversityJi’an 343009China Department of Materials Science and Engineering College of MaterialsXiamen 361005China Department of Physics Southern University of Science and TechnologyShenzhen 518055China

Solid-state batteries(SSBs)will potentially offer increased energy density and,more importantly,improved safety for next generation lithium-ion(Li-ion)*** enabling technology is solid-state composite cathodes with high operating voltage and area *** composite cathode manufacturing technologies,however,suffer from large interfacial resistance and low active mass loading that with excessive amounts of polymer electrolytes and conductive ***,we report a liquidphase sintering technology that offers mixed ionic-electronic interphases and free-standing electrode architecture design,which eventually contribute to high area capacity.A small amount(~4 wt.%)of lithium hydroxide(LiOH)and boric acid(H_(3)BO_(3))with low melting point are utilized as sintering additives that infiltrate into single-crystal Ni-rich LiNi_(0.8)Mn_(0.1)Co_(0.1)(NMC811)particles at a moderately elevated temperature(~350℃)in a liquid state,which not only enable intimate physical contact but also promote the densification *** addition,the liquid-phase additives react and transform to ionic-conductive lithium boron oxide,together with the indium tin oxide(ITO)nanoparticle coating,mixed ionic-electronic interphases of composite cathode are successfully ***,the liquid-phase sintering performed at high-temperature(~800℃)also enables the fabrication of highly dense and thick composite cathodes with a novel free-standing *** promising performance characteristics of such composite cathodes,for example,delivering an area capacity above 8 mAh·cm^(−2) within a wide voltage window up to 4.4 V,open new opportunities for SSBs with a high energy density of 500 Wh·kg^(−1) for safer portable electronic and electrical transport.

关键词： solid-state battery single-crystal Ni-rich LiNi_(0.8)Mn_(0.1)Co_(0.1) liquid-phase sintering mixed ionic-electronic interphases freestanding architecture