First principle and ReaxFF molecular dynamics investigations of formaldehyde dissociation on Fe(100) surface-Reference-Cited by-同舟云学术

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First principle and ReaxFF molecular dynamics investigations of formaldehyde dissociation on Fe(100) surface

Published:2013-06-26 Issue:23 Volume:34 Page:1982-1996
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J. Comput. Chem.

Author:

Yamada Takahiro¹,Phelps Donald K.²,van Duin Adri C. T.³

Affiliation:

1. Division of Energy and Environment; University of Dayton Research Institute; 300 College Park KL102; Dayton; Ohio; 45469

2. Air Force Research Laboratory; AFRL/RZPF Bldg 490, 1790 Loop Rd N; Wright-Patterson AFB; Ohio; 45433-7103

3. Department of Mechanical and Nuclear Engineering; The Pennsylvania State University, University Park; Pennsylvania; 16802

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Link

http://onlinelibrary.wiley.com/wol1/doi/10.1002/jcc.23320/fullpdf

Reference67 articles.

1. Diffusion of interstitial hydrogen into and through bcc Fe from first principles

2. Adsorption and diffusion energetics of hydrogen atoms on Fe(110) from first principles

3. Initial stages of oxidation of (100) and (110) surfaces of iron caused by water

4. Hydrogen bonding on iron: correlation of adsorption and desorption states on Fe(100) and perturbation of the FeH bond with coadsorbed CO

5. Carbon dissolution and diffusion in ferrite and austenite from first principles

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