Oxygen-induced changes to selectivity-determining steps in electrocatalytic CO2 reduction

Yin-Jia Zhang, Andrew A Peterson
Physical Chemistry Chemical Physics: PCCP 2015 February 14, 17 (6): 4505-15
The state of the electrocatalyst surface-including the oxidation state of the catalyst and the presence of spectator species-is investigated on Cu surfaces with density functional theory in order to understand predicted ramifications on the selectivity and efficiency of CO2 reduction. We examined the presence of oxygen-based species, including the fully oxidized Cu2O surface, the partially oxidized Cu(110)-(2 × 1)O surface, and the presence of OH spectators. The relative oxygen binding strength among these surfaces can help to explain the experimentally observed selectivity change between CH4 and CH3OH on these electrodes; this suggests that the oxygen-binding strength may be a key parameter which predicts the thermodynamically preferred selectivity for pathways proceeding through a methoxy (CH3O) intermediate. This study shows the importance of the local surface environment in the product selectivity of electrocatalysis, and suggests a simple descriptor that can aid in the design of improved electrocatalytic materials.

Full Text Links

Find Full Text Links for this Article


You are not logged in. Sign Up or Log In to join the discussion.

Related Papers

Remove bar
Read by QxMD icon Read

Save your favorite articles in one place with a free QxMD account.


Search Tips

Use Boolean operators: AND/OR

diabetic AND foot
diabetes OR diabetic

Exclude a word using the 'minus' sign

Virchow -triad

Use Parentheses

water AND (cup OR glass)

Add an asterisk (*) at end of a word to include word stems

Neuro* will search for Neurology, Neuroscientist, Neurological, and so on

Use quotes to search for an exact phrase

"primary prevention of cancer"
(heart or cardiac or cardio*) AND arrest -"American Heart Association"