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First-Principles Study of Water Reaction and H-2 Formation on UO2 (111) and (110) Single Crystal Surfaces
Bo T(薄涛); Lan JH(兰建慧); Wang CZ(王聪芝); Bo, T; Lan, JH; Wang, CZ; Zhao, YL; He, CH; Zhang, YJ; Chai, ZF; Shi, WQ; Zhang YJ(张玉娟); Chai ZF(柴之芳); Shi WQ(石伟群)
AbstractMolecular and dissociative adsorption behavior of H2O along with the accompanying H-2 formation mechanism on the UO2 (111) and (110) surfaces have been investigated by using DFT+U calculations. According to our calculations, the higher stability of the (111) surface leads to higher oxygen vacancy formation energy compared to the (110) surface. On the stoichiometric (111) and (110) surfaces, the first hydrogen atom of water molecule can dissociate readily with very small or no energy barrier. On the contrary, dissociation of the second one becomes the rate-determining step, and water-catalysis leads to the decrease of energy barrier from 0.92 to 0.70 eV and from 2.36 to 1.21 eV on the stoichiometric (111) and (110) surfaces, respectively. H-2 formation resulting from water dissociation may undergo two pathways in the presence of surface oxygen vacancy on the reduced UO2 (111) surface. One is characterized by direct combination of two hydrogen atoms of one water molecule, and the other is characterized by dissociation of the first hydrogen atom and its combination with a neighboring surface hydrogen atom. The above two formation pathways possess the energy barriers of 0.56 and 0.53 eV, corresponding to the large reaction energies of -2.62 and -2.64 eV, respectively.
Subject AreaChemistry; Science & Technology - Other Topics; Materials Science
Indexed BySCI
WOS IDWOS:000342396300023
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Document Type期刊论文
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GB/T 7714
Bo T,Lan JH,Wang CZ,et al. First-Principles Study of Water Reaction and H-2 Formation on UO2 (111) and (110) Single Crystal Surfaces[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2014,118(38):21935-21944.
APA 薄涛.,兰建慧.,王聪芝.,Bo, T.,Lan, JH.,...&石伟群.(2014).First-Principles Study of Water Reaction and H-2 Formation on UO2 (111) and (110) Single Crystal Surfaces.JOURNAL OF PHYSICAL CHEMISTRY C,118(38),21935-21944.
MLA 薄涛,et al."First-Principles Study of Water Reaction and H-2 Formation on UO2 (111) and (110) Single Crystal Surfaces".JOURNAL OF PHYSICAL CHEMISTRY C 118.38(2014):21935-21944.
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