Kolb Manuel J, Calle-Vallejo Federico, Juurlink Ludo B F, Koper Marc T M
Leiden Institute of Chemistry, Leiden University, PO Box 9502, 2300 RA Leiden, The Netherlands.
J Chem Phys. 2014 Apr 7;140(13):134708. doi: 10.1063/1.4869749.
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.
我们报告了在低覆盖度极限下，利用密度泛函理论（DFT）-广义梯度近似（GGA）计算得到的水以及与水相关的片段OH、O和H在阶梯状铂表面的吸附能。在Pt(533)上遇到的Pt(100)台阶边缘对所有研究的物种显示出增强的结合，而在Pt(553)上发现的Pt(110)台阶边缘仅对O和OH显示出显著增强的结合。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的实验趋势。
