Abstract
We applied periodic density functional theory to investigate the adsorption of CO 2 on WC(0001) and various WC-Co alloy surfaces and discuss the reaction trend of dissociation of CO 2 and hydrogenation on these surfaces. We employed an electron localization function (ELF) to investigate the effect of electron localization or delocalization on various WC-Co alloy surfaces with a varied Co coverage; the partial-delocalization surfaces (WC-Co (0.25 ML) surface) exhibit the largest energy of adsorption of CO 2 (-1.61 eV) on all calculated surfaces. When we increased the Co ratio to form a WC-2Co (0.50 ML) surface, the activation energy for the dissociation CO 2→CO+O decreased to 0.57 eV. The energy of CO 2 hydrogenation to form formate (CO 2+H → HCOO) decreases with Co coverage due to increased electron delocalization.
Original language | English |
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Pages (from-to) | 13202-13209 |
Number of pages | 8 |
Journal | Journal of Physical Chemistry C |
Volume | 116 |
Issue number | 24 |
DOIs | |
Publication status | Published - 2012 Jun 21 |
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- General Energy
- Physical and Theoretical Chemistry
- Surfaces, Coatings and Films