CO on PT(111) puzzle: A possible solution

Ilya Grinberg; Yashar Yourdshahyan; Andrew M. Rappe

doi:10.1063/1.1488596

CO on PT(111) puzzle: A possible solution

Ilya Grinberg, Yashar Yourdshahyan, Andrew M. Rappe

University of Pennsylvania

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

100 Scopus citations

Abstract

In molecule-surface systems, converged PSP calculations and all-electron calculations were shown to yield very similar results. Through examinations, it was found that DFT energy errors were not limited to CO adsorption on (111) metal surfaces, but occur for many reactions involving CO. In addition, it was also shown that the underestimation of CO bond energy loss in migration from the top to the hollow site was largely responsible for the incorrect site preference obtained by DFT-GGA calculations.

Original language	English
Pages (from-to)	2264-2270
Number of pages	7
Journal	Journal of Chemical Physics
Volume	117
Issue number	5
DOIs	https://doi.org/10.1063/1.1488596
State	Published - 1 Aug 2002
Externally published	Yes

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CO on PT(111) puzzle: A possible solution

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