Abstract
The adsorption and dissociative adsorption of a hydrogen molecule on Fetet1- terminated Fe3O4 (111) surfaces are investigated within the framework of density function theory. The surface Fetet1 atom site with the parallel mode of hydrogen molecule is found to be the most stable equilibrium adsorption state. The most possible dissociative adsorption pathway of a hydrogen molecule needs an energy barrier of 2.85 or 2.87 eV at the surface Oa or Oc atom site, and generates a water molecule, remarkably in agreement with Otsuka.K’s conclusion on the reaction condition and hydrogen storage mechanism of Fe3O4 from microscopic point of view. The calculation of the electronic properties of the termination states with the adsorption and dissociative adsorption of a hydrogen molecule shows strong interactions between atomic hydrogen and Fe3O4 (111) surface.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
