CO Adsorption on a LaNi5 Hydrogen Storage Alloy Surface: A Theoretical Investigation

✍ Scribed by Song Han; Xin-Bo Zhang; Si-Qi Shi; Masanori Kohyama; Hideaki Tanaka; Nobuhiro Kuriyama; Naoki Taoka; Teruo Kaneko; Qiang Xu

• Book ID: 102809879
• Publisher: John Wiley and Sons
• Year: 2008
• Tongue: English
• Weight: 609 KB
• Volume: 9
• Category: Article
• ISSN: 1439-4235
• DOI: 10.1002/cphc.200800080

✦ Synopsis

Abstract

Density functional theory calculations are carried out to study CO adsorption on the (001) surface of a LaNi~5~ hydrogen storage alloy. At low coverages, CO favors adsorption on NiNi bridge sites. With an increase in CO coverage, the decrease in the adsorption energy is much larger for NiNiCO bridge adsorption than that for NiCO on‐top adsorption. Thus, the latter sites in the relatively stable adsorption structure are preferentially utilized at high CO coverages. The nature of the bonding between CO and the LaNi~5~ (001) surface is analyzed in detail.