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Takahiro Yamada, Donald K. Phelps and Adri C. T. van Duin First principle and ReaxFF molecular dynamics investigations of formaldehyde dissociation on Fe(100) surface Journal of Computational Chemistry 34

Article first published online: 26 JUN 2013 | DOI: 10.1002/jcc.23320

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Detailed formaldehyde adsorption and dissociation reactions on an Fe(100) surface are studied using first principle calculations and molecular dynamics simulations, and results are compared with available experimental data. The study includes formaldehyde, formyl radical, and CO adsorption and dissociation energy calculations on the surface; complete potential energy diagram construction; simulation of formaldehyde adsorption and dissociation reaction on the surface using reactive force fields (ReaxFF); and reaction rate calculations of adsorbates using transition state theory.

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