NO在稀有金属钇表面的吸附行为
Adsorption behavior of NO molecule on rare metal yttrium
孙静波 1姚建刚 1彭智2
作者信息
- 1. 烟台南山学院 科技与数据学院,烟台 265713
- 2. 青岛大学 材料科学与工程学院,青岛 266100
- 折叠
摘要
以往的理论在预测六方结构(HCP)金属的表面能时,计算值与实验值存在较大误差.鉴于此,本文首先用一种较为合理的方法精准地预测了稀有金属钇(Y)(0001)面的表面能,计算值(1.141 J/M2)与实验值(1.125 J/M2)吻合的很好.随后,系统研究了 NO小分子在Y(0001)面不同位置(空位、桥位和端位)的吸附行为.结果表明:空位(H1)表现出了良好的吸附能力,吸附能超过了 5eV,同时N-O键长伸长量超过了 24％,此时,NO分子几乎平行地吸附于Y(0001)表面.所有的吸附位置的N-O分子伸长量范围为0.2 Å-0.42 Å.这种伸长量明显超过了 NO在其它金属表面时的计算结果.
Abstract
In terms of the theoretical calculation of surface energy for the rare metal Yttrium(Y)with hexagonal close-packed structure,earlier reports failed to predict the precise results.Here,a logical method was em-ployed to evaluate the surface energy of Y(0001)surface,and the obtained value(1.141 J/M2)is well con-sistent with the experimental outcome(1.125 J/M2).Subsequently,the behaviors of Y(0001)surface adsor-bing NO at different sites,i.e.hollow(H1,H2,and H3),bridge(B),and top(T)sites were investigated theoretically.It was found that hollow site H1 has a great ability to adsorb NO molecule,of which the adsorption energy is over 5 eV.Meanwhile,a remarkable elongation of N-O distance(about 24％)at H1 site is ob-served,coupled with the NO molecule being at the surface parallelly.A variation range of N-O elongation for all adsorption sites is from 0.2 Å(T)to 0.42 Å(H1).This theoretical extension of NO at H1 site is obviously more than those of NO being adsorbed on other transition metal surface.
关键词
Y(0001)表面能/NO吸附/电子性质/第一性原理Key words
Y(0001)surface energy/NO adsorption/Electronic properties/First-principles引用本文复制引用
基金项目
山东省自然科学基金(ZR2020KE012)
龙口市科技计划项目(2021KJJH025)
南山集团科技计划项目(2022-6-9)
出版年
2024
国家科技期刊平台
NSTL
维普
万方数据