Density functional theory study of adsorption of H2O, H, O, and OH on stepped platinum surfaces
Density functional theory study of adsorption of H2O, H, O, and OH on stepped platinum surfaces
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DOI：
10.1063/1.4869749
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发表时间：
2014-04-07
影响因子：
4.4
通讯作者：
Koper, Marc T. M.
中科院分区：
文献类型：
--
作者：
Kolb, Manuel J.;Calle-Vallejo, Federico;Koper, Marc T. M.
我们报告了密度泛函理论 (DFT)-GGA（广义梯度近似）计算的水和与水相关的碎片 OH、O 和 H 在低覆盖极限的阶梯式 Pt 表面上的吸附能量。 Pt(533) 上遇到的 Pt(100) 阶梯边缘显示出对所有研究物种的结合增加，而 Pt(553) 上发现的 Pt(110) 阶梯边缘仅显示出对 O 和 OH 的结合显着增强。将这些结果与超高真空实验进行比较表明，DFT 可以半定量地解释主要实验趋势。 (C) 2014 AIP 出版有限责任公司。
We report on density functional theory (DFT)-GGA (generalized gradient approximation) computed adsorption energetics of water and the water-related fragments OH, O, and H on stepped Pt surfaces in the low coverage limit. The Pt(100) step edge as encountered on Pt(533) shows increased binding for all species studied, while the Pt(110) step edge, as found on Pt(553) shows only significantly enhanced binding for O and OH. Comparing these results to ultra high vacuum experiments reveals that DFT can explain the main experimental trends semiquantitatively. (C) 2014 AIP Publishing LLC.