High coverage adsorption and co-adsorption of CO and H2 on Ru(0001) from DFT and thermodynamics1. Issue 29 (7th August 2015)

• Record Type: Journal Article
• Authors: Zhao, Peng; He, Yurong; Cao, Dong-Bo; Wen, Xiaodong; Xiang, Hongwei; Li, Yong-Wang; Wang, Jianguo; Jiao, Haijun
• Is Part Of: Physical chemistry chemical physics. Volume 17:Issue 29(2015)
• Page Start: 19446
• Page End: 19456
• Publication Date: 2015-08-07
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/c5cp02486b
• Languages: English
• ISSNs: 1463-9076

Abstract

<abstract abstract-type="toc"> <title> <x xml:space="preserve">Abstract</x> </title> <p> <graphic position="anchor" id="ga" xlink:href="ark:/27927/pgj268sfmxp" xlink:type="simple" xmlns:xlink="http://www.w3.org/1999/xlink" />The adsorption and co-adsorption of CO and H₂ at different coverages on <italic>p</italic>(4 × 4) Ru(0001) have been computed using periodic density functional theory (GGA-RPBE) and atomistic thermodynamics.</p> </abstract>