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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >High Coverage Water Aggregation and Dissociation on Fe(100): A Computational Analysis
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High Coverage Water Aggregation and Dissociation on Fe(100): A Computational Analysis

机译：Fe（100）上的高覆盖水聚集和解离：计算分析

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摘要

Water adsorption and dissociation on the Fe(l00) surface at different coverages have been calculated using density functional theory methods and ab initio thermodynamics. For the adsorption of (H2O)_n clusters on the (3 X 4) Fe(lOO) surface, the adsorption energy is contributed by direct H2O—Fe interaction and hydrogen bonding. For n - 1—3, direct H2O-Fe interaction is dominant, and hydrogen bonding becomes more important for n - 4—5. For n = 6—8 and 12, structurally different adsorption configurations have very close energies. Monomeric H2O dissociation is more favored on the clean Fe(100) surface than that on H2O or OH precovered surfaces. O- assisted H2O dissociation is favorable kinetically (O + H2O == 20H), and further OH dissociation is roughly thermo-neutral. With the increase of surface O coverage (nO, n = 2-7), further H2O dissociation has similar potential energy surfaces, and H2 formation from surface adsorbed H atoms becomes easy, while the desorption energy is close to zero for n = 7. The calculated thermal desorption temperatures of H2O and H2 on clean surface agree well with the available experiment data.
机译：已使用密度泛函理论方法和从头算热力学计算了Fe（100）表面在不同覆盖率下的水吸附和解离。对于（3 X 4）Fe（100）表面上的（H2O）_n团簇的吸附，吸附能量是由直接的H2O-Fe相互作用和氢键贡献的。对于n-1-3，直接的H2O-Fe相互作用占主导，氢键对于n-4-5变得更加重要。对于n = 6-8和12，结构上不同的吸附构型具有非常接近的能量。在干净的Fe（100）表面上比在H2O或OH预覆盖的表面上单体H2O的解离更受青睐。 O辅助的H2O离解在动力学上是有利的（O + H2O == 20H），并且进一步的OH离解是大致热中性的。随着表面O覆盖率的增加（nO，n = 2-7），进一步的H2O离解具有相似的势能表面，由表面吸附的H原子形成的H2变得容易，而对于n = 7，解吸能量接近于零。计算得出的清洁表面上H2O和H2的热脱附温度与可用的实验数据非常吻合。

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