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CO2 reduction on Cu-Au intermetallic surfaces: atomic ordering and adsorbate coverage effects

Grant number: 21/07129-5
Support type:Scholarships abroad - Research Internship - Post-doctor
Effective date (Start): November 01, 2021
Effective date (End): October 31, 2022
Field of knowledge:Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
Principal researcher:Juarez Lopes Ferreira da Silva
Grantee:Lucas Garcia Verga
Supervisor abroad: Timothy Keith Mueller
Home Institution: Instituto de Química de São Carlos (IQSC). Universidade de São Paulo (USP). São Carlos , SP, Brazil
Research place: Johns Hopkins University (JHU), United States  
Associated to the scholarship:19/05561-7 - A Multiscale Framework Applied to the Investigation of CO2 Reduction on Metallic Nanoparticles: The Role of Size and Adsorbate Coverage Effects, BP.PD


The electroreduction of CO2 is an interesting approach to fight the CO2 accumulation in the atmosphere and its environmental consequences. The technology can be used in conjunction to clean energy sources to provide a recycling route for CO2 while storing the excess of renewable energy into value-added products. Among different challenges, the development of active and selective catalysts remains a crucial step to increase the usage of this technology. Cu catalysts have been widely investigated due to their unique ability among single-metal catalysts to yield other products besides CO and formate with considerable efficiency. On the other hand, Au catalysts attract attention due to their high activity for CO production. In general, increases in activity for these catalysts can be pursued by slightly altering the ability of their surfaces to interact with the reaction intermediates. Meanwhile, increasing the CO coverage at the catalyst surface is usually pointed as an efficient approach to favor CO dimerization and selectivity to C2+ products. The creation of bimetallic alloys is a method that increases the catalyst search space and allows exploring the strategies mentioned above. In special, catalysts made of Cu and a CO-producing metal such as Au could be attractive options to increase the CO coverage and, consequently, the C2+ production. Thus, this project intends to study the interplay between CO coverage and atomic ordering effects on Cu-Au alloys and their impact on the CO2 reduction. Usually, these effects are treated separately due to the high cost of studying them solely with DFT calculations. Therefore, we will treat this problem by combining DFT and cluster expansion, CE, calculations and analyzing the reactions within the computational hydrogen electrode formalism. We intend to investigate if certain Cu ensembles on Cu-Au surfaces could lead to higher CO coverage as compared to Au surfaces, study the impact of such ensembles for key reaction steps, evaluate the impact of the surface description via cluster expansion for the comparisons with experimental data, and treat other questions that could appear during this process to contribute to the scientific community. (AU)

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