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H2O分子在α-U(001)表面的吸附和解離
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國(guó)防基礎(chǔ)科研課題基金 (B1020110010)


Adsorption and Dissociation of H2O Molecule on α-U(001) Surface
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    摘要:

    采用廣義梯度密度泛函理論研究了H2O分子在α-U(001)表面上的吸附、擴(kuò)散和解離。 結(jié)果表明，H2O分子在α-U(001)表面的最穩(wěn)定構(gòu)型為平行于表面的頂位吸附結(jié)構(gòu)，吸附能為0.58 eV。吸附作用主要源于H2O分子1b1軌道與表面U原子6d軌道的空間交疊，同時(shí)伴有弱的H2O 3a1-U 6d軌道交疊。近鄰頂位間H2O分子的擴(kuò)散能壘為0.20~0.23 eV，預(yù)示H2O分子易于在α-U(001)表面發(fā)生擴(kuò)散遷移。OH+H解離吸附較分子吸附在能量上高1.24~1.39 eV，解離能壘為0.56~0.62 eV，預(yù)示一定熱激活條件下，吸附H2O分子趨向解離形成OH基團(tuán)和H原子

    Abstract:

    The adsorption, the diffusion and the dissociation of H2O molecule on α-U(001) surface have been studied using density functional theory (DFT) within generalized gradient approximation (GGA). The calculation results indicate that H2O molecule is preferentially adsorbed on the top site in a flat-lying configuration with the adsorption energy of 0.58 eV. The adsorption interaction is mainly contributed by the overlapping between the 1b1 orbital of H2O and the 6d orbital of the top-layer U atom, along with some weak H2O 3a1-U 6d mixing. The activation energy for H2O diffusion between two adjacent top sites is 0.20~0.23 eV, indicating that the on-surface diffusion is easy for H2O molecule. The OH+H dissociative adsorption is about 1.24~1.39 eV higher in energy than molecular adsorption, together with the dissociation barrier of 0.56~0.62 eV, suggesting that the dissociation of adsorbed H2O into OH and H can occur under the certain heat activation condition

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李 贛,余慧龍,銀 陳. H2O分子在α-U(001)表面的吸附和解離[J].稀有金屬材料與工程,2014,43(1):85~90.[Li Gan, Yu Huilong, Yin Chen. Adsorption and Dissociation of H2O Molecule on α-U(001) Surface[J]. Rare Metal Materials and Engineering,2014,43(1):85~90.]
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  • 收稿日期:2013-01-23
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  • 在線發(fā)布日期: 2014-04-16
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