介稳单层金属烯氧化物的认识与预测  

Understanding and prediction of metastable single-layer metallene oxides

作　　者：王越 邵名望 邵琪 Yue Wang;Mingwang Shao;Qi Shao(College of Chemistry,Chemical Engineering and Materials Science,Soochow University,Suzhou 215123,China;Institute of Functional Nano&Soft Materials(FUNSOM),Soochow University,Suzhou 215123,China)

机构地区：[1]College of Chemistry,Chemical Engineering and Materials Science,Soochow University,Suzhou 215123,China [2]Institute of Functional Nano&Soft Materials(FUNSOM),Soochow University,Suzhou 215123,China

出　　处：《Science China Materials》2023年第8期3361-3366,共6页中国科学（材料科学（英文版）

基　　金：This work was financially supported by the National Natural Science Foundation of China(22025108 and 21905188);the major project of Basic Science(Natural Science)of Jiangsu Province(21KJA430001);Jiangsu Provincial Natural Science Foundation(BK20211316);Suzhou Municipal Science and Technology Bureau(SYG202125);the State Key Laboratory of Physical Chemistry of Solid Surfaces,Xiamen University(202113);the Priority Academic Program Development of Jiangsu Higher Education Institutions(PAPD)and Collaborative Innovation Center of Suzhou Nano Science and Technology。

摘　　要：二维单层材料由于其独特的物理、电子和催化特性而受到广泛关注.金属氧化物具有丰富的价键特性,可以表现为从离子到共价,甚至金属特性,因此对氧化物的应用发展极为重要.然而,对介稳单层氧化物(金属烯氧化物)的系统理解和预测还没有报道.在此,基于晶体对称性和鲍林规则,我们从理论上提出了192种分散在10种空间群(P3m1,P-3m1,P4/mmm,P-42m,P4mm,P6/mmm,P-6m2,P6mm,Pmm2和Pmmm)和32种金属元素(Ag,Cd,Ce,Co,Cr,Fe,Hf,Hg,Ir,Mn,Mo,Nb,Ni,Os,Pa,Pb,Pd,Pr,Pt,Re,Rh,Ru,Sn,Ta,Tb,Th,Ti,U,V,W,Zn,Zr)的金属烯氧化物.这项工作将为开发二维新材料提供有益的理论指导.Single-layer,two-dimensional(2D)materials exhibit more tunable electronic,thermal,and mechanical properties compared with their bulk counterparts owing to their anisotropy,ultimate thickness,and high surface-to-volume ratio[1–10].The most prevalent single-layer 2D material is graphene(Scheme 1)[11–13].Other similar ones include a family of transition metal dichalcogenides with approximately 40 compounds[14],transition metal carbides[15],nitrides[16]carbonitrides[17],and hexagonal nitrogen borides[18],among others.The development of novel members for single-layer 2D materials is highly appreciated.

关 键 词：晶体对称性 金属特性 金属氧化物 催化特性 金属元素 空间群 

分 类 号：TB34[一般工业技术—材料科学与工程]