Hydrogen adsorption structures and energetics on iron surfaces at high coverage

Tao Wang, Shengguang Wang, Qiquan Luo, Yong Wang Li, Jianguo Wang, Matthias Beller, Haijun Jiao

Research output: Contribution to journalArticlepeer-review

91 Scopus citations

Abstract

Hydrogen adsorption structures and energetics on the (100), (110), (111), (210), (211), (310), and (321) iron surfaces up to saturation have been computed using spin-polarized density functional theory and ab initio thermodynamics. The computed hydrogen desorption temperatures and energies on the (100), (110), (111), and (211) surfaces as well as the Fe-H binding energies on the (110) and (111) surfaces agree well with the available experimental data. At typical hydrogen reduction temperature (675 K), the mainly exposed (110) and (310) facets represent the active surfaces, as supported by the transmission electron microscopy study. Our results offer an example of investigating and understanding surface structures and active facets of heterogeneous catalysts under experimental conditions.

Original languageEnglish
Pages (from-to)4181-4188
Number of pages8
JournalJournal of Physical Chemistry C
Volume118
Issue number8
DOIs
StatePublished - 27 Feb 2014
Externally publishedYes

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