Coadsorption of CO and NO on the Pd(111) surface: Combined ab initio and Monte Carlo study

K. Honkala*, P. Pirilä, K. Laasonen

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

30 Citations (Scopus)

Abstract

First principles (FP) Monte Carlo (MC) studies for coadsorption of CO and NO on the Pd(111) surface were conducted. State-of-the-art first principles density-functional theory (DFT) electronic calculations were used to evaluate self-consistently all the interaction parameters needed in MC simulations. MC simulations indicate that the theoretical saturation coverage is about 0.75 ML for pure CO, pure NO, and coadsorbed CO-NO.

Original languageEnglish
Pages (from-to)5942-5945
Number of pages4
JournalPhysical Review Letters
Volume86
Issue number26
DOIs
Publication statusPublished - 25 Jun 2001
MoE publication typeA1 Journal article-refereed

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