表面台阶装饰的第一性原理统计力学方法
First-principles statistical mechanics approach to step decoration at surfaces
摘要：
利用第一性原理参数化格子气哈密顿量研究了Pd（100）表面在氧环境中吸附质的原子阶跃有序行为。我们确定了广泛的气相条件，包括近大气压力和约900 K的高温，其中步骤是由一个特征O锯齿形排列装饰。对于在这些条件下操作的甲烷高温燃烧等催化过程，我们的方法因此提供了对工作表面上突出缺陷处的结构和组成的第一次洞察。
英文摘要：
Using a first-principles parameterized lattice-gas Hamiltonian we study the adsorbate ordering behavior at atomic steps of a Pd(100) surface exposed to an oxygen environment. We identify a wide range of gas-phase conditions comprising near atmospheric pressures and elevated temperatures around 900 K, in which the step is decorated by a characteristic O zigzag arrangement. For catalytic processes like the high-temperature combustion of methane that operate under these conditions our approach thus provides first insight into the structure and composition at a prominent defect on the working surface.
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