Thumbnail
Access Restriction
Open

Author Cortés-Arriagada, Diego ♦ Gutiérrez-Oliva, Soledad ♦ Herrera, Bárbara ♦ Soto, Karla ♦ Toro-Labbé, Alejandro
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY ♦ NANOSCIENCE AND NANOTECHNOLOGY ♦ ADSORBENTS ♦ ATOMS ♦ CHEMISORPTION ♦ DESORPTION ♦ DIFFUSION BARRIERS ♦ ELECTRONS ♦ GRAPHENE ♦ HYBRIDIZATION ♦ MAGNETIZATION ♦ SUBSTRATES ♦ SURFACES
Abstract At the PBE-D3/cc-pVDZ level of theory, the hydrogen chemisorption on graphene was analyzed using the reaction force and reaction electronic flux (REF) theories in combination with electron population analysis. It was found that chemisorption energy barrier is mainly dominated by structural work (∼73%) associated to the substrate reconstruction whereas the electronic work is the greatest contribution of the reverse energy barrier (∼67%) in the desorption process. Moreover, REF shows that hydrogen chemisorption is driven by charge transfer processes through four electronic events taking place as H approaches the adsorbent surface: (a) intramolecular charge transfer in the adsorbent surface; (b) surface reconstruction; (c) substrate magnetization and adsorbent carbon atom develops a sp{sup 3} hybridization to form the σC-H bond; and (d) spontaneous intermolecular charge transfer to reach the final chemisorbed state.
ISSN 00219606
Educational Use Research
Learning Resource Type Article
Publisher Date 2014-10-07
Publisher Place United States
Journal Journal of Chemical Physics
Volume Number 141
Issue Number 13


Open content in new tab

   Open content in new tab