NO在Ir(111)表面吸附与解离的第一性原理研究  

NO adsorption and decomposition on Ir( 111) surface: A first principles study

作　　者：付玲[1] 张帅[2] 吕林霞[2] 何朝政[2] 宋海珍[2] 黄金书[2] 李根全 FU Ling;ZHANG Shuai;L Lin-Xia;HE Chao-Zheng;SONG Hai-Zhen;HUANG Jin-Shu;LI Gen-Quan(Henan Key Laboratory of Ecological Security for Water Source Region of Mid-line of South-to-North Diversion Project of Henan Province,Collaborative Innovation Center of Water Security for Water Source Region of Mid-line of South-to-North Diversion Project of Henan Province,Nanyang Normal University,Nanyang 473061,China;College of Physics and Electronic Engineering,Nanyang Normal University,Nanyang 473061,China;School of Mechanical and Electrical Engineering,Nanyang Normal University,Nanyang 473061,China)

机构地区：[1]南阳师范学院南水北调中线水源区水安全河南省协同创新中心河南省南水北调中线水源区生态安全重点实验室南阳师范学院,南阳473061 [2]南阳师范学院物理与电子工程学院,南阳473061 [3]南阳师范学院机电工程学院,南阳473061

出　　处：《原子与分子物理学报》2018年第3期395-400,共6页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金(U1404216;21603109);河南省2015年教师教育重点项目(2015-JSJYZD-045);教育部高等学校物理教指委项目(JZW-15-LX-03);大学物理实验精品课程项目;河南省教育厅项目(16A330004);南阳师范学院博士专项(ZX2016003);河南省科技厅项目(182102310609);河南省科研服务平台专项资助(2016151);河南省南水北调中线水源区水生态安全创新型科技团队专项资助(17454)

摘　　要：本文系统研究了NO在Ir(111)表面的吸附,解离,以及可能的N_2生成机理.结果表明,顶位吸附的NO,其解离能垒较高(3.17 eV),不会发生解离,而三重Hcp和Fcc空位吸附的NO发生解离,能垒分别为1.23和1.28 eV.N_2是唯一的生成物,不会有副产物N_2O的产生.其最可能的反应路径为N和NO经过N_2O中间体而生成N_2,而不是直接N提取和N-N聚合产生N_2的机理.The mechanism of NO adsorption and dissociation on Ir（ 111） surface and the possible mechanism of N2 formation were studied. The results show that the NO adsorbed on Hcp and Fcc sites dissociate,while those adsorbed on top site do not dissociate due to the very high dissociation barrier. Three dissociation pathways for the N2 formation were located,and the results show that N ＋ NO → N2O → N2＋ O isthe predominant N2 formation pathway,while the N ＋ N → N2 pathway is also involved but less competitive.

关 键 词：第一性原理 NO解离 N2生成 Ir(111)表面 

分 类 号：O641[理学—物理化学]