The hydrogen adsorption on the one and three Ni-decorated LiB （001） 2 × 2 surface is investigated by the first principles study. It is demonstrated that Ni atoms are preferentially adsorbed on the top B atom, a...The hydrogen adsorption on the one and three Ni-decorated LiB （001） 2 × 2 surface is investigated by the first principles study. It is demonstrated that Ni atoms are preferentially adsorbed on the top B atom, and form a covalent bond of NiB and an ionic bond of NiLi on the surface. Four H2 molecules can adsorb on the one- Ni-decorated LiB （001） surface, and the average adsorption energy is in a range from -0.35 to -0.58eV/H2. The charge population analysis shows that the dipole moments on the Ni decorated surface is responsible for the polarization and adsorption of H2. Then, we show that three Ni atoms can be decorated on the LiB （001） 2 × 2 surface, and form a Ni3B nano cluster on the surface, which agrees with experimental results. Three Ni- decorated LiB （001） can adsorb up to six H2 molecules, indicating that the Ni-decorated LiB （001） system might be a promising hydrogen storage material.展开更多
The microstructure of the 18R-type long period stacking ordered （LPSO） phase in Mg 97 Y 2 Zn 1 alloy was investigated by the first principles calculation. The arrangement rule of Zn and Y atoms in the LPSO structure...The microstructure of the 18R-type long period stacking ordered （LPSO） phase in Mg 97 Y 2 Zn 1 alloy was investigated by the first principles calculation. The arrangement rule of Zn and Y atoms in the LPSO structure is determined theoretically. The calculation results reveal that the additive atoms are firstly located in the fault layers at the two ends of the 18R-type LPSO structure, and then extend to fault layers in the interior, which is in good agreement with the experimental observations. This feature also implies the microstructural relationship between 18R and other LPSO structures. The cohesive energy and the formation heat indicate the dependence of the stability of 18R LPSO structure on contents of Y and Zn atoms. The calculated electronic structures reveal the underlying mechanism of microstructure and the stability of 18R LPSO structure.展开更多
Nowadays,lithium-ion batteries(LIBs)play a crucial role in modern society in the aspect of portable electronic devices and large-scale smart grids.However,the current performance of lithium-ion batteries has been unab...Nowadays,lithium-ion batteries(LIBs)play a crucial role in modern society in the aspect of portable electronic devices and large-scale smart grids.However,the current performance of lithium-ion batteries has been unable to meet the growing expectations of society and scientific community.Herein,we have synthetically investigated availability of 2D Ni-TABQ monolayer as anode based on DFT for LIBs applications.Our findings have demonstrated that 2D Ni-TABQ monolayer is a semiconductor with a small band gap of 0.2 eV,which suggest that the electronic property of 2D Ni-TABQ monolayer would take place an evident shift from semiconductor property to metallic property after Li adsorption.Furthermore,we checked the stability of 2D Ni-TABQ monolayer and investigated the viability of exfoliation from bulk multilayer Ni-TABQ to form 2D Ni-TABQ monolayer in the light of exfoliation energy and binding energy.We continuously studied electrochemical properties of 2D Ni-TABQ monolayer with respect of theoretical specific capacity,Li-ion diffusion barriers and open-circuit voltage.During the charging process,2D Ni-TABQ monolayer can achieve a high specific capacity of 722 m Ah/g with an open-circuit voltage range from 1.12 V to 0.22 V.These aforementioned results make the 2D Ni-TABQ monolayer a promising anode for LIBs.展开更多
In the information age,individuals and organizations have accumulated massive volumes of digital data.As society enters the intelligence era,the primary demand has shifted toward effectively utilizing these data throu...In the information age,individuals and organizations have accumulated massive volumes of digital data.As society enters the intelligence era,the primary demand has shifted toward effectively utilizing these data through intelligent models.However,prevailing large language models(LLMs)typically require data to be uploaded to centralized cloud servers for processing,making it difficult to ensure data privacy.Consequently,users increasingly seek small,locally deployable models that can operate directly on private data.To realize this expectation,this paper explores intelligent systems built upon small models rather than monolithic large models.On this basis,we first revisit the essence of intelligence as the capability to utilize knowledge to solve problems and accomplish tasks,and further propose the first principle of intelligence,which models intelligence as a closed-loop,goal-oriented process.Within this process,an agent,under external constraints,leverages knowledge to evaluate discrepancies between its internal state and task objectives,formulates strategies to reduce these discrepancies,and iteratively executes actions to converge toward goal completion.From this perspective,intelligence is viewed as a collaborative system of interdependent cognitive functions.Grounded in this theoretical principle,we propose the six-capability network,a knowledge-driven cognitive architecture that decomposes intelligence into six fundamental capabilities:observation,attention,understanding,discrimination,memory,and execution.These capabilities constitute the core cognitive model of the proposed framework and are each realized by lightweight,deployable small models operating over structured knowledge representations.Finally,to demonstrate the executability of the network,we consider a networked intelligence system.In this system,agents exchange semantic symbols that encode knowledge rather than raw data,enabling each agent to operate within its functional scope while acquiring missing knowledge from others when needed.This approach offers a new intelligence paradigm,enabling deployment in private,local,and resource-constrained environments.展开更多
基金Supported by the National Natural Science Foundation of China under Grant No 60976069the Science Innovation Training Program under Grant No 2014107191081the Science Foundation of Yan’an University under Grant No YD2014-02
文摘The hydrogen adsorption on the one and three Ni-decorated LiB （001） 2 × 2 surface is investigated by the first principles study. It is demonstrated that Ni atoms are preferentially adsorbed on the top B atom, and form a covalent bond of NiB and an ionic bond of NiLi on the surface. Four H2 molecules can adsorb on the one- Ni-decorated LiB （001） surface, and the average adsorption energy is in a range from -0.35 to -0.58eV/H2. The charge population analysis shows that the dipole moments on the Ni decorated surface is responsible for the polarization and adsorption of H2. Then, we show that three Ni atoms can be decorated on the LiB （001） 2 × 2 surface, and form a Ni3B nano cluster on the surface, which agrees with experimental results. Three Ni- decorated LiB （001） can adsorb up to six H2 molecules, indicating that the Ni-decorated LiB （001） system might be a promising hydrogen storage material.
基金Projects(50861002,51071053)supported by the National Natural Science Foundation of ChinaProject(0991051)supported by NaturalScience Foundation of Guangxi Province,China+1 种基金Project(KF0803)supported by Open Project of Key Laboratory of Materials Design and Preparation Technology of Hunan Province,ChinaProject(X071117)supported by Scientific Research Foundation of Guangxi University,China
文摘The microstructure of the 18R-type long period stacking ordered （LPSO） phase in Mg 97 Y 2 Zn 1 alloy was investigated by the first principles calculation. The arrangement rule of Zn and Y atoms in the LPSO structure is determined theoretically. The calculation results reveal that the additive atoms are firstly located in the fault layers at the two ends of the 18R-type LPSO structure, and then extend to fault layers in the interior, which is in good agreement with the experimental observations. This feature also implies the microstructural relationship between 18R and other LPSO structures. The cohesive energy and the formation heat indicate the dependence of the stability of 18R LPSO structure on contents of Y and Zn atoms. The calculated electronic structures reveal the underlying mechanism of microstructure and the stability of 18R LPSO structure.
基金financially supported by the National Natural Science Foundation of China(No.52173246)Natural Science Foundation of Jilin Province(No.20220508141RC)+3 种基金DoubleThousand Talents Plan of Jiangxi Province(No.jxsq2023102005)111 Project(No.B13013)Education Department of Jilin Province(No.JJKH20221154KJ)Shccig-Qinling Program。
文摘Nowadays,lithium-ion batteries(LIBs)play a crucial role in modern society in the aspect of portable electronic devices and large-scale smart grids.However,the current performance of lithium-ion batteries has been unable to meet the growing expectations of society and scientific community.Herein,we have synthetically investigated availability of 2D Ni-TABQ monolayer as anode based on DFT for LIBs applications.Our findings have demonstrated that 2D Ni-TABQ monolayer is a semiconductor with a small band gap of 0.2 eV,which suggest that the electronic property of 2D Ni-TABQ monolayer would take place an evident shift from semiconductor property to metallic property after Li adsorption.Furthermore,we checked the stability of 2D Ni-TABQ monolayer and investigated the viability of exfoliation from bulk multilayer Ni-TABQ to form 2D Ni-TABQ monolayer in the light of exfoliation energy and binding energy.We continuously studied electrochemical properties of 2D Ni-TABQ monolayer with respect of theoretical specific capacity,Li-ion diffusion barriers and open-circuit voltage.During the charging process,2D Ni-TABQ monolayer can achieve a high specific capacity of 722 m Ah/g with an open-circuit voltage range from 1.12 V to 0.22 V.These aforementioned results make the 2D Ni-TABQ monolayer a promising anode for LIBs.
基金supported by the National Key Research and Development Program of China under Grant 2023YFA1008500。
文摘In the information age,individuals and organizations have accumulated massive volumes of digital data.As society enters the intelligence era,the primary demand has shifted toward effectively utilizing these data through intelligent models.However,prevailing large language models(LLMs)typically require data to be uploaded to centralized cloud servers for processing,making it difficult to ensure data privacy.Consequently,users increasingly seek small,locally deployable models that can operate directly on private data.To realize this expectation,this paper explores intelligent systems built upon small models rather than monolithic large models.On this basis,we first revisit the essence of intelligence as the capability to utilize knowledge to solve problems and accomplish tasks,and further propose the first principle of intelligence,which models intelligence as a closed-loop,goal-oriented process.Within this process,an agent,under external constraints,leverages knowledge to evaluate discrepancies between its internal state and task objectives,formulates strategies to reduce these discrepancies,and iteratively executes actions to converge toward goal completion.From this perspective,intelligence is viewed as a collaborative system of interdependent cognitive functions.Grounded in this theoretical principle,we propose the six-capability network,a knowledge-driven cognitive architecture that decomposes intelligence into six fundamental capabilities:observation,attention,understanding,discrimination,memory,and execution.These capabilities constitute the core cognitive model of the proposed framework and are each realized by lightweight,deployable small models operating over structured knowledge representations.Finally,to demonstrate the executability of the network,we consider a networked intelligence system.In this system,agents exchange semantic symbols that encode knowledge rather than raw data,enabling each agent to operate within its functional scope while acquiring missing knowledge from others when needed.This approach offers a new intelligence paradigm,enabling deployment in private,local,and resource-constrained environments.
