采用广义梯度密度泛函理论研究了H2O分子在α-U(001)表面上的吸附、扩散和解离.结果表明,H2O分子在a-U(001)表面的最稳定构型为平行于表面的顶位吸附结构,吸附能为0.58 eV.吸附作用主要源于H2O分子1b1轨道与表面U原子6d轨道的空间交叠,同时伴有弱的H2O 3aα1-U 6d轨道交叠.近邻顶位间H2O分子的扩散能垒为0.20～0.23 cV,预示H2O分子易于在a-U(001)表面发生扩散迁移.OH+H解离吸附较分子吸附在能量上高1.24～1.39 eV,解离能垒为0.56～0.62 eV,预示一定热激活条件下,吸附H2O分子趋向解离形成OH基团和H原子.
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