TiC-和TiN-(001)表面吸附性能的密度泛函理论研究  

Density functional theory study on the adsorption properties of TiC-and TiN-(001)surfaces

作　　者：夏雅兵[1] 王雁 郭笑天 杨新伟[3] 杨宗献[3] XIA Ya-Bing;WANG Yan;GUO Xiao-Tian;YANG Xin-Wei;YANG Zong-Xian(Department of Numerical Control Technology,Xinxiang Vocational and Technical College,Xinxiang 453006,China;School of Physics and Electronic Engineering,Xinxiang University,Xinxiang 453003,China;School of Physics,Henan Normal University,Xinxiang 453007,China)

机构地区：[1]新乡职业技术学院数控技术系,新乡453006 [2]新乡学院物理与电子工程学院,新乡453003 [3]河南师范大学物理学院,新乡453007

出　　处：《原子与分子物理学报》2023年第2期31-36,共6页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金(11874141,U1804130)。

摘　　要：基于密度泛函理论系统研究了碳化钛(TiC)和氮化钛(TiN)非极性(001)表面吸附气体分子和原子的性能.鉴于这些材料拥有不同的电子结构特征,发现受电子的CO分子或未饱和的O和H原子在TiC(001)和TiN(001)表面吸附于不同的活性位点,而供电子的NH_(3)和H_(2)O气体分子或完全饱和的O_(2)和H_(2)分子仅倾向与两个表面的金属原子位点结合.这些吸附特性可能与此类材料表面的电子结构有关.The adsorption properties of gas molecules and atoms on the non-polar(001)surfaces of titanium carbide and titanium nitride have been systematically investigated based on density functional theory.In view of the different electronic structure characteristics of these materials,it is found that the electron-accepting CO molecule or unsaturated O and H atoms are adsorbed to the different active sites on TiC(001)and TiN(001)surfaces,while the electron-donating NH_(3)and H_(2)O gas molecules or fully-saturated O_(2)and H_(2)molecules only prefer to bind to the metal atom sites on both surfaces.These adsorption properties may be related to the electronic structures of such materials.

关 键 词：密度泛函理论 碳化钛/氮化钛 吸附特性 电子结构 

分 类 号：O469[理学—凝聚态物理]