Electronic metal-support interaction modulates Cu electronic structures for CO2 electroreduction to desired products
Nankai University · Hebei University of Technology · +3 more institutions
Abstract
In this work, the Cu single-atom catalysts (SACs) supported by metal-oxides (Al2O3-CuSAC, CeO2-CuSAC, and TiO2-CuSAC) are used as theoretical models to explore the correlations between electronic structures and CO2RR performances. For these catalysts, the electronic metal-support interaction (EMSI) induced by charge transfer between Cu sites and supports subtly modulates the Cu electronic structure to form different highest occupied-orbital. The highest occupied 3dyz orbital of Al2O3-CuSAC enhances the adsorption strength of CO and weakens C-O bonds through 3dyz-π* electron back-donation. This reduces the energy barrier for C-C coupling, thereby promoting multicarbon formation on Al2O3-CuSAC. The highest…
Citation impact
- FWCI
- 27.40
- Percentile
- 100%
- References
- 65
Authors
13Topics & keywords
- Electronic structure
- Metal
- Copper
- Materials science
- Chemistry
- Computer science
- Computational chemistry
- Metallurgy