(686g) The Chemisorption Scaling of CO2R Intermediates on Carbon Nanotube Surfaces with High-Curvature

Authors: 
Tang, M., Stanford
Chan, K., Technical University of Denmark
Norskov, J. K., Technical University of Denmark
Chemisorption scaling relationships are often used in the field of catalysis to understand the energetics and kinetics of surface reactions across different materials. Thus far, the relationships generally focus on the noble transition metal elements. To aid the search of new catalytic materials, a better understanding in scaling relations across materials outside the noble transition metals is needed. In this paper, we studied the chemisorption of intermediates pertinent to CO2R and CO reduction on highly curved nanotubes and discuss their feasibility as electrocatalytic surfaces. We find that ultra-thin nanotubes of around 0.4nm are required for key intermediates, like CO, to adsorb favorably on the undoped outer carbon surface. Nitrogen and Boron doping was found to improve the chemisorption properties of intermediates. The density of states of the nanotubes were found to be less helpful in determining chemisorption properties, rather, a simple bond order approach is adequate for elucidating the key insights of scaling behaviors across all nanotube systems.