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

K. Honkala; P. Pirilä; K. Laasonen

doi:10.1103/PhysRevLett.86.5942

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

Not published at Aalto University

University of Oulu

Research output: Contribution to journal › Article › Scientific › peer-review

31 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 language	English
Pages (from-to)	5942-5945
Number of pages	4
Journal	Physical Review Letters
Volume	86
Issue number	26
DOIs	https://doi.org/10.1103/PhysRevLett.86.5942
Publication status	Published - 25 Jun 2001
MoE publication type	A1 Journal article-refereed

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10.1103/PhysRevLett.86.5942

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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.",

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AB - 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.

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

Abstract

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