催化作用
吸附
氢
星团(航天器)
Atom(片上系统)
化学
密度泛函理论
氢原子
过渡金属
结晶学
物理化学
氢气储存
无机化学
计算化学
群(周期表)
有机化学
程序设计语言
嵌入式系统
生物化学
计算机科学
作者
Joshua Meléndez-Rivera,Juan A. Santana
标识
DOI:10.1007/s12678-022-00802-x
摘要
We have used density functional theory calculations to study the sequential adsorption of hydrogen on Pd and Pt atomic site catalysts such as single-atom alloy catalysts (SAAC), single-atom catalysts (SAC), and single cluster catalysts (SCC) on Au(111). The results show that Pd systems tend to have near-zero free energy of hydrogen adsorption (\(\Delta {G}_{{\mathrm{H}}_{\mathrm{ads}}}\approx 0\)) under various coverage conditions of adsorbed hydrogen. In the case of Pt systems, \(\Delta {G}_{{\mathrm{H}}_{\mathrm{ads}}}\approx 0\) only at high coverage conditions of adsorbed hydrogen. Such differences come from the preference of hydrogen for high-coordination and low-coordination sites on Pd and Pt, respectively. The low coordination of hydrogen results in multiple adsorption sites with \(\Delta {G}_{{\mathrm{H}}_{\mathrm{ads}}}\approx 0\) in SCC of Pt/Au. These results can help to understand the different catalytic properties of Pd/Au and Pt/Au.Graphical Abstract
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