Ab Initio Molecular Dynamics Calculations Of H_2o On Bao(001)

Henrik Groenbeck; Itai Panas

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Ab Initio Molecular Dynamics Calculations Of H_2o On Bao(001)

机译：宝（001）上H_2o的从头算分子动力学计算

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Density functional theory calculations are used to explore water adsorption on BaO(001). The stable configuration is found to be a novel hydroxide pair. A detailed analysis demonstrates that the electrostatic repulsion between the OH~- species is screened by Ba~(2+) cations and that the net interaction is provided by hydrogen bonding. Ab initio molecular dynamics at low coverage reveals that the pair is stable at elevated temperatures. The large structural flexibility of the hydoxylated surface may, however, lead to pair dissociation at high coverage. Simulations of a mixed (H_2O+OH) overlayer uncover proton transfer between H_2O and OH groups.

机译：密度泛函理论计算用于探索水在BaO（001）上的吸附。发现该稳定构型是新颖的氢氧化物对。详细的分析表明，OH〜-之间的静电排斥被Ba〜（2+）阳离子屏蔽，并且净相互作用是通过氢键提供的。低覆盖率的从头算分子动力学表明，该对在高温下稳定。然而，氧化表面的大结构柔性可能导致高覆盖率下的成对解离。混合（H_2O + OH）覆盖层的模拟揭示了H_2O和OH基团之间的质子转移。

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《Physical review》 |2008年第24期|850-853|共4页
作者
Henrik Groenbeck; Itai Panas;
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ab initio calculations of adsorbate structure and reactions; oxide surfaces; adsorbate vibrations; surface and interface chemistry; heterogeneous catalysis at surfaces;

机译：从头计算吸附物的结构和反应;氧化物表面;吸附物振动;表面和界面化学;表面的非均相催化;

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Ab Initio Molecular Dynamics Calculations Of H_2o On Bao(001)

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