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A DFT Study of Carbon in the Subsurface Layer of Cobalt Surfaces
Author(s) -
van Helden Pieter,
Ciobîcă Ionel M.
Publication year - 2011
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201100440
Subject(s) - cobalt , density functional theory , adsorption , carbon fibers , layer (electronics) , materials science , catalysis , chemical engineering , nanotechnology , chemical physics , chemistry , inorganic chemistry , computational chemistry , organic chemistry , metallurgy , composite material , composite number , engineering
Under your skin: Carbon plays an important role in the deactivation process of Co‐based FT catalysts. Therefore the adsorption behavior of carbon at various coverages on the surfaces and into the first subsurface layers of fcc‐Co(111) and fcc‐Co(100) (see picture) was calculated by density functional theory (DFT).