The electronic structure and ionic dynamic properties of pure and Na doped （Li site） LiFePO4 have been investigated by first-principles calculations. The band gap of the Na doped material is much narrow than that of...The electronic structure and ionic dynamic properties of pure and Na doped （Li site） LiFePO4 have been investigated by first-principles calculations. The band gap of the Na doped material is much narrow than that of the undoped one, indicating of better electronic conductive properties. First-principles based molecular dynamic simulations have been performed to examine the migration energy barriers for the Li ion diffusion. The results shown that the energy barriers for Li diffusion decreased a little along the one-dimensional diffusion pathway, indicating that the ionic conductive property is also improved, as compared with the high valance doping （such as CF） cases.展开更多
The rapid development of organic electrochemical transistors(OECTs)has ushered in a new era in organic electronics,distinguishing itself through its application in a variety of domains,from high-speed logic circuits t...The rapid development of organic electrochemical transistors(OECTs)has ushered in a new era in organic electronics,distinguishing itself through its application in a variety of domains,from high-speed logic circuits to sensitive biosensors,and neuromorphic devices like artificial synapses and organic electrochemical random-access memories.Despite recent strides in enhancing OECT performance,driven by the demand for superior transient response capabilities,a comprehensive understanding of the complex interplay between charge and ion transport,alongside electron–ion interactions,as well as the optimization strategies,remains elusive.This review aims to bridge this gap by providing a systematic overview on the fundamental working principles of OECT transient responses,emphasizing advancements in device physics and optimization approaches.We review the critical aspect of transient ion dynamics in both volatile and non-volatile applications,as well as the impact of materials,morphology,device structure strategies on optimizing transient responses.This paper not only offers a detailed overview of the current state of the art,but also identifies promising avenues for future research,aiming to drive future performance advancements in diversified applications.展开更多
Iron(Fe)-based alloys,which have been widely used as structural materials in nuclear reactors,can significantly change their microstructure properties and macroscopic properties under high flux neutron irradiation dur...Iron(Fe)-based alloys,which have been widely used as structural materials in nuclear reactors,can significantly change their microstructure properties and macroscopic properties under high flux neutron irradiation during operation,thus,the problems associated with the safe operation of nuclear reactors have been put forward naturally.In this work,a molecular dynamics simulation approach combined with electronic effects is developed for investigating the primary radiation damage process inα-Fe.Specifically,the influence of electronic effects on the collision cascade in Fe is systematically evaluated based on two commonly used interatomic potentials for Fe.The simulation results reveal that both electronic stopping(ES)and electron-phonon coupling(EPC)can contribute to the decrease of the number of defects in the thermal spike phase.The application of ES reduces the number of residual defects after the cascade evolution,whereas EPC has a reverse effect.The introduction of electronic effects promotes the formation of the dispersive subcascade:ES significantly changes the geometry of the damaged region in the thermal spike phase,whereas EPC mainly reduces the extent of the damaged region.Furthermore,the incorporation of electronic effects effectively mitigates discrepancies in simulation outcomes when using different interatomic potentials.展开更多
Ni-Fe-based catalysts are considered to be among the most active catalysts for the oxygen evolution reaction(OER)under alkaline conditions,with Fe playing a crucial role.However,Fe leaching occurs during the reaction ...Ni-Fe-based catalysts are considered to be among the most active catalysts for the oxygen evolution reaction(OER)under alkaline conditions,with Fe playing a crucial role.However,Fe leaching occurs during the reaction due to thermodynamic instability,which has resulted in conflicting reports within the literature regarding its role.To clarify this point,we propose a strategy consisting of modulating the electronic orbital occupancy to suppress the extensive loss of Fe atoms during the OER process.Theoretical calculations,in-situ X-ray photoelectron spectroscopy,molecular dynamics simulations,and a series of characterization showed that the stable presence of Fe not only accelerates the electron transfer process but also optimizes the reaction barriers of the oxygen evolution intermediates,promoting the phase transition of Fe_(5)Ni_(4)S_(8)to highly active catalytic species.The modulated Fe_(5)Ni_(4)S_(8)-based pre-catalysts exhibit improved OER activity and long-term durability.This study provides a novel perspective for understanding the role of Fe in the OER process.展开更多
In the article, the methods of investigating the instability that were formulated earlier by the authors are systematized in the form of a set of criteria for the instability and chaos. The latest ones are used to stu...In the article, the methods of investigating the instability that were formulated earlier by the authors are systematized in the form of a set of criteria for the instability and chaos. The latest ones are used to study chaotic dynamics in the problems of Sprott and the nonlinear electronic generator of the CRC.展开更多
基金Supported by the National Natural Science Foundation of China under Grant No 10564002, the National Key Basic Research and Development Programme of China under Grant No 2002CB211802, and the 0pen Project of Key Laboratory for 0ptoelectronics of Jiangxi Province under Grant No 2004003.
文摘The electronic structure and ionic dynamic properties of pure and Na doped （Li site） LiFePO4 have been investigated by first-principles calculations. The band gap of the Na doped material is much narrow than that of the undoped one, indicating of better electronic conductive properties. First-principles based molecular dynamic simulations have been performed to examine the migration energy barriers for the Li ion diffusion. The results shown that the energy barriers for Li diffusion decreased a little along the one-dimensional diffusion pathway, indicating that the ionic conductive property is also improved, as compared with the high valance doping （such as CF） cases.
基金financial support from NSFC(21704082,21875182,22109125)Key Scientific and Technological Innovation Team Project of Shaanxi Province(2020TD-002)+2 种基金111 Project 2.0(BP2018008)National Key Research and Development Program of China(2022YFE0132400)China Postdoctoral Science Foundation(2021M702585).
文摘The rapid development of organic electrochemical transistors(OECTs)has ushered in a new era in organic electronics,distinguishing itself through its application in a variety of domains,from high-speed logic circuits to sensitive biosensors,and neuromorphic devices like artificial synapses and organic electrochemical random-access memories.Despite recent strides in enhancing OECT performance,driven by the demand for superior transient response capabilities,a comprehensive understanding of the complex interplay between charge and ion transport,alongside electron–ion interactions,as well as the optimization strategies,remains elusive.This review aims to bridge this gap by providing a systematic overview on the fundamental working principles of OECT transient responses,emphasizing advancements in device physics and optimization approaches.We review the critical aspect of transient ion dynamics in both volatile and non-volatile applications,as well as the impact of materials,morphology,device structure strategies on optimizing transient responses.This paper not only offers a detailed overview of the current state of the art,but also identifies promising avenues for future research,aiming to drive future performance advancements in diversified applications.
基金Project supported by the National MCF Energy Research and Development Program of China(Grant Nos.2022YFE03200200 and 2018YFE0308101)the National Natural Science Foundation of China(Grant No.12105194)the Natural Science Foundation of Sichuan Province,China(Grant Nos.2022NSFSC1265 and 2022NSFSC1251).
文摘Iron(Fe)-based alloys,which have been widely used as structural materials in nuclear reactors,can significantly change their microstructure properties and macroscopic properties under high flux neutron irradiation during operation,thus,the problems associated with the safe operation of nuclear reactors have been put forward naturally.In this work,a molecular dynamics simulation approach combined with electronic effects is developed for investigating the primary radiation damage process inα-Fe.Specifically,the influence of electronic effects on the collision cascade in Fe is systematically evaluated based on two commonly used interatomic potentials for Fe.The simulation results reveal that both electronic stopping(ES)and electron-phonon coupling(EPC)can contribute to the decrease of the number of defects in the thermal spike phase.The application of ES reduces the number of residual defects after the cascade evolution,whereas EPC has a reverse effect.The introduction of electronic effects promotes the formation of the dispersive subcascade:ES significantly changes the geometry of the damaged region in the thermal spike phase,whereas EPC mainly reduces the extent of the damaged region.Furthermore,the incorporation of electronic effects effectively mitigates discrepancies in simulation outcomes when using different interatomic potentials.
基金financially supported by the Scientific and Technological Development Program of Jilin Province(20220201138GX)the support of the National Key R&D Program of China(No.2022YFA1503801)+1 种基金CAS Project for Young Scientists in Basic Research(No.YSBR-022)the Young Cross Team Project of CAS(No.JCTD-2021-14)。
文摘Ni-Fe-based catalysts are considered to be among the most active catalysts for the oxygen evolution reaction(OER)under alkaline conditions,with Fe playing a crucial role.However,Fe leaching occurs during the reaction due to thermodynamic instability,which has resulted in conflicting reports within the literature regarding its role.To clarify this point,we propose a strategy consisting of modulating the electronic orbital occupancy to suppress the extensive loss of Fe atoms during the OER process.Theoretical calculations,in-situ X-ray photoelectron spectroscopy,molecular dynamics simulations,and a series of characterization showed that the stable presence of Fe not only accelerates the electron transfer process but also optimizes the reaction barriers of the oxygen evolution intermediates,promoting the phase transition of Fe_(5)Ni_(4)S_(8)to highly active catalytic species.The modulated Fe_(5)Ni_(4)S_(8)-based pre-catalysts exhibit improved OER activity and long-term durability.This study provides a novel perspective for understanding the role of Fe in the OER process.
文摘In the article, the methods of investigating the instability that were formulated earlier by the authors are systematized in the form of a set of criteria for the instability and chaos. The latest ones are used to study chaotic dynamics in the problems of Sprott and the nonlinear electronic generator of the CRC.
