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Updated: Aug 2, 2026

Synthesis and Performance Characterizations of Transition Metal Single Atom Catalyst for Electrochemical CO2 Reduction
Published on: April 10, 2018
First-principles study of C adsorption, O adsorption, and CO dissociation on flat and stepped Ni surfaces
Tao Li1, Bhawna Bhatia, David S Sholl
1National Energy Technology Laboratory, Pittsburgh, Pennsylvania 15236, USA.
Abstract:
The adsorption of atomic oxygen and carbon was studied with plane wave density functional theory on four Ni surfaces, Ni(110), Ni(111), Ni(210), and Ni(531). Various adsorption sites on these surfaces are examined in order to identify the most favorable adsorption site for each atomic species. The dependence of surface bonding on adsorbate coverage is also investigated. Adsorption energies and structural information are obtained and compared with existing experimental results for Ni(110) and Ni(111). In addition, activation barriers to CO dissociation have been determined on Ni(111) and Ni(531) by locating the transition states for these processes. Our results indicate that the binding energies of C are comparatively stronger on stepped surfaces than on flat surfaces, and the energy barriers associated with CO dissociation strongly favor reactions occurring near surface steps.
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