搜索

x

留言板

尊敬的读者、作者、审稿人, 关于本刊的投稿、审稿、编辑和出版的任何问题, 您可以本页添加留言。我们将尽快给您答复。谢谢您的支持!

姓名
邮箱
手机号码
标题
留言内容
验证码

H2O分子在Fe(100), Fe(110), Fe(111)表面吸附的第一性原理研究

赵巍 汪家道 刘峰斌 陈大融

引用本文:
Citation:

H2O分子在Fe(100), Fe(110), Fe(111)表面吸附的第一性原理研究

赵巍, 汪家道, 刘峰斌, 陈大融

First principles study of H2O molecule adsorption on Fe(100), Fe(110) and Fe(111) surfaces

Zhao Wei, Wang Jia-Dao, Liu Feng-Bin, Chen Da-Rong
PDF
导出引用
  • 采用第一性原理研究了H2O分子在Fe(100),Fe(110),Fe(111)三个高对称晶面上的表面吸附.结果表明,H2O分子在三个晶面上的最稳定结构皆为平行于基底表面的顶位吸附结构.H2O分子与三个晶面相互作用的吸附能及几何结构计算结果表明H2O分子与三个晶面的相互作用程度不同,H2O分子与Fe(111)晶面的相互作用最强,其次是Fe(100),相互作用最弱的是Fe(110)表面,而这与晶面原子
    The adsorption of H2O on Fe(100), Fe(110) and Fe(111) crystal surfaces were studied by first principles. The calculation results indicate that H2O monomers bind preferentially at top sites and lie nearly flat on the three crystal surfaces. The results of adsorption energy and geometry structure show that the effect of H2O adsorbed on three iron crystal surfaces is different. The strongest interaction occurred between H2O and Fe(111) crystal surface and the weakest interaction is between H2O and Fe(110) crystal surface. Such relationship is related to the different surface atoms density. The similar conclusion can be drawn from the calculation results of electronic structure and Mulliken analysis. The Mulliken analysis also indicates that when H2O is adsorbed on the iron surface, charge exchange between O atom and Fe atom make the iron surface negatively charged and reduce the surface potential, which promote the electrochemical corrosion of iron surfaces.
    • 基金项目: 国家自然科学基金(批准号: 50505020)和国家重点基础研究发展计划(批准号:2007CB707702)资助的课题.
计量
  • 文章访问数:  8308
  • PDF下载量:  1804
  • 被引次数: 0
出版历程
  • 收稿日期:  2008-05-14
  • 修回日期:  2008-08-06
  • 刊出日期:  2009-05-20

/

返回文章
返回