The dimensionality of structures allows materials to be classified into zero-, one-, two-, and threedimensional systems. Two-dimensional (2D) systems have attracted a great deal of attention andtypically include surfa...The dimensionality of structures allows materials to be classified into zero-, one-, two-, and threedimensional systems. Two-dimensional (2D) systems have attracted a great deal of attention andtypically include surfaces, interfaces, and layered materials. Due to their varied properties, 2D systemshold promise for applications such as electronics, optoelectronics, magnetronics, and valleytronics.The design of 2D systems is an area of intensive research because of the rapid development of abinitio structure-searching methods. In this paper, we highlight recent research progress on acceleratingthe design of 2D systems using the CALYPSO methodology. Challenges and perspectives for futuredevelopments in 2D structure prediction methods are also presented.展开更多
Given increasing energy demands and environmental pollution,it is highly desirable to design new hydrogen evolution reaction(HER)catalysts.In this study,we have performed high throughput screening of transition-metal ...Given increasing energy demands and environmental pollution,it is highly desirable to design new hydrogen evolution reaction(HER)catalysts.In this study,we have performed high throughput screening of transition-metal borides(M2B)and Janus counterparts for appealing catalysts.The simulations showcase that the Pd_(2)B,PdPtB,PdIrB and PdAuB possess favorable HER performance with the different chemical nature and unique asymmetry structure.展开更多
The search for room-temperature superconductivity has been one of the great challenges in condensedmatter physics ever since the first observation of superconductivity with a critical temperature(T_(c))of 4 K in mercu...The search for room-temperature superconductivity has been one of the great challenges in condensedmatter physics ever since the first observation of superconductivity with a critical temperature(T_(c))of 4 K in mercury in 1911.In recent years,we have been witness to the successful observation of superconductivity in highly compressed SH_(3)(T_(c)=203 K at 155 GPa)and classes of clathrate hydrides(e.g.,CaH_(6),YH_(6),YH_(9),LaH_(10)).展开更多
基金supported by the National Natural Science Foundation of China(Grant Nos.12034009,91961204,11874175,11874176,11974134,and 12074138)the Strategic Priority Research Program of Chinese Academy of Sciences(Grant No.XDB33000000)+2 种基金the Fundamental Research Funds for the Central Universities(Jilin University,JLU)the Program for JLU Science and Technology Innovative Research Team(JLUSTIRT)Jilin Province Outstanding Young Talents Project No.20190103040JH.
文摘The dimensionality of structures allows materials to be classified into zero-, one-, two-, and threedimensional systems. Two-dimensional (2D) systems have attracted a great deal of attention andtypically include surfaces, interfaces, and layered materials. Due to their varied properties, 2D systemshold promise for applications such as electronics, optoelectronics, magnetronics, and valleytronics.The design of 2D systems is an area of intensive research because of the rapid development of abinitio structure-searching methods. In this paper, we highlight recent research progress on acceleratingthe design of 2D systems using the CALYPSO methodology. Challenges and perspectives for futuredevelopments in 2D structure prediction methods are also presented.
基金financially supported by the National Natural Science Foundation of China(Nos.52122308 and 51973200)the Project of China Postdoctoral Science Foundation(No.2022M712909)the National Supercomputing Center in Zhengzhou。
文摘Given increasing energy demands and environmental pollution,it is highly desirable to design new hydrogen evolution reaction(HER)catalysts.In this study,we have performed high throughput screening of transition-metal borides(M2B)and Janus counterparts for appealing catalysts.The simulations showcase that the Pd_(2)B,PdPtB,PdIrB and PdAuB possess favorable HER performance with the different chemical nature and unique asymmetry structure.
基金This work was supported by the National Key Research and Development Program of China(grant no.2021YFA1400203)the National Natural Science Foundation of China(grant nos.52090024,12074138,and 11874176)+1 种基金the Fundamental Research Funds for the Central Universities(Jilin University[JLU]),the Program for JLU Science and Technology Innovative Research Team,and the Strategic Priority Research Program of Chinese Academy of Sciences(grant no.XDB33000000)R.J.H.acknowledges support from the U.S.National Science Foundation(grant no.DMR-210488).J.S.T.is supported by an NSERC Discovery Grant.
文摘The search for room-temperature superconductivity has been one of the great challenges in condensedmatter physics ever since the first observation of superconductivity with a critical temperature(T_(c))of 4 K in mercury in 1911.In recent years,we have been witness to the successful observation of superconductivity in highly compressed SH_(3)(T_(c)=203 K at 155 GPa)and classes of clathrate hydrides(e.g.,CaH_(6),YH_(6),YH_(9),LaH_(10)).
