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Untitled_Article-2020-06-16-18-11.pdf (868.29 kB)
Effect of Composition and Surface Type on Activity of Transition Metal Oxides and Sulfides for CO2 Electrochemical Reduction
Preprints are manuscripts made publicly available before they have been submitted for formal peer review and publication. They might contain new research findings or data. Preprints can be a draft or final version of an author's research but must not have been accepted for publication at the time of submission.
submitted on 16.06.2020 and posted on 17.06.2020by Sahithi Ananthaneni, Rees Rankin
Transition metal oxides (TMO) and transition metal sulfides (TMS) are proven to be promising electrocatalysts for CO2RR but there is no clear understanding on catalyst activity or
product selectivity based on trends in binding free energies. Therefore, a broader array of
TMO and TMS are studied as electrocatalysts for CO2RR thus addressing the gap in this
field. This work shows how different types of surface facets with same catalyst composition can fine-tune the binding free energies of intermediate species by modifying the active
binding site. Here, catalyst activity for CO2RR towards formation of 4 different products
is computed and compared for different materials with (100), (110) and (111) crystal facets
and based on this, product selectivity is determined. Optimal catalyst design strategies for
this family of materials are developed using the binding free energies of 4 key intermediate
species COOH*, CO*, HCO* and H*. In this study, among the materials studied, ZnO
zincblende (100) is the material that showed highest catalyst activity towards CO2RR to
CH3OH and CH4 while minimizing HER