Through first-principles structure search calculations,we have discovered a series of hitherto unknown two-dimensional(2D)Janus TMB_(2)O nanomaterials(TM=Fe,Co,Ni,Ru,Rh,Pd,Os,Ir and Pt)featuring a single atomic layer ...Through first-principles structure search calculations,we have discovered a series of hitherto unknown two-dimensional(2D)Janus TMB_(2)O nanomaterials(TM=Fe,Co,Ni,Ru,Rh,Pd,Os,Ir and Pt)featuring a single atomic layer of TM-metallene as one exposed surface resembling the atomic arrangement of Pt(111)surface,which can be well stabilized by a non-metallic BO exposed surface composed of hexagonal rings.Further,by substituting S atoms for O atoms,the TMB_(2)S series can be derived from these nine fascinating TMB_(2)O structures.All eighteen intriguing 2D Janus monolayers exhibit high thermodynamic,dynamical and mechanical stabilities,as well as good conductivity.展开更多
Interstitial oxygen dopants(O_(i))in sulfide nanocrystals are more conducive to charge carrier separation for improving the photocatalytic hydrogen evolution(PHE)performance than substituted oxygen dopants(O_(S)).Howe...Interstitial oxygen dopants(O_(i))in sulfide nanocrystals are more conducive to charge carrier separation for improving the photocatalytic hydrogen evolution(PHE)performance than substituted oxygen dopants(O_(S)).However,oxygen dopants exist dominantly in the form of OS,rather than O_(i),in oxygen-doped sulfides prepared via traditional methods.展开更多
基金supported by the Natural Science Foundation of China(22473026)the Natural Science Foundation of Fujian Province(2022J01167,2024J01289)+1 种基金Research Foundation of the Academy of Carbon Neutrality of Fujian Normal University(TZH2022-05)Minjiang Scholar and Startup Fund for High-Level Talent at Fujian Normal University,and Fujian-Taiwan Science and Technology Cooperation Base of Biomedical Materials and Tissue Engineering(2021D039).
文摘Through first-principles structure search calculations,we have discovered a series of hitherto unknown two-dimensional(2D)Janus TMB_(2)O nanomaterials(TM=Fe,Co,Ni,Ru,Rh,Pd,Os,Ir and Pt)featuring a single atomic layer of TM-metallene as one exposed surface resembling the atomic arrangement of Pt(111)surface,which can be well stabilized by a non-metallic BO exposed surface composed of hexagonal rings.Further,by substituting S atoms for O atoms,the TMB_(2)S series can be derived from these nine fascinating TMB_(2)O structures.All eighteen intriguing 2D Janus monolayers exhibit high thermodynamic,dynamical and mechanical stabilities,as well as good conductivity.
基金financial support from the National Natural Science Foundation of China(No.21875150 and 22071165)the 111 Project(D20015).
文摘Interstitial oxygen dopants(O_(i))in sulfide nanocrystals are more conducive to charge carrier separation for improving the photocatalytic hydrogen evolution(PHE)performance than substituted oxygen dopants(O_(S)).However,oxygen dopants exist dominantly in the form of OS,rather than O_(i),in oxygen-doped sulfides prepared via traditional methods.
