Abstract
To recycle CO2 into sustainable fuel and chemicals, co-electrolysis of CO2 and H2O can be achieved in solid oxide electrolysis cells, where the molecules are supplied to the Ni/YSZ electrode (YSZ = yttria-stabilized zirconia). Oxygen diffusion along the electrode has been identified as the critical step in the process, where YSZ is the common catalyst support. We have investigated the interaction of a CO2 molecule with the clean YSZ(111) surface and with Nin/YSZ(111) (n =1, 4-7, 10, 20) interfaces, using spin polarized density functional theory (DFT) and long-range dispersion correction. Here, we have considered up to six initial adsorption sites and two orientations for the CO2 molecule, which showed that the adsorption is stronger at the Nin/YSZ(111) (n =4-7, 10, 20) interface than on the clean YSZ(111) and Ni1/YSZ(111) systems. Additionally, we have determined that the preferential adsorption site of CO2 is at the interface between the Ni clusters and the YSZ(111) surface. We have observed a bending and stretching of the molecule, demonstrating its activation upon adsorption, due to charge transfer between the metal cluster and the molecule and a mixing between Ni orbitals and CO2 orbitals. In this work, we show that, although the electronic structure of the clusters depends on the cluster size, the interaction strength of CO2 with the interface is independent of the size of the supported nickel particle. Finally, we have considered the reverse water gas shift reaction and determined the hydrocarboxylic intermediate in the reaction mechanism over Ni5/YSZ(111).
Highlights
Significant efforts have been dedicated to the identification of a catalytic system, which is capable of sustainably convertingCO2 to liquid fuels and chemicals, where the activation of CO2 is a key step in the conversion process.[1]
Coelectrolysis of CO2 and H2O could be used in solid oxide fuel cells (SOFCs) to carbon fuels.[2−9] During recycle the cell
As the working temperature of the SOFC is high, from 773 to 1173 K, these devices present several advantages, including efficiency, reliability, modularity, fuel flexibility, and low pollutant emission.[10−21] Ni/YSZ (YSZ = yttria-stabilized zirconia) is an appropriate anode for the SOFC, as this system is stable at high temperatures, is electronically conducting, and has porosity to maximize the contact area with the fuel.[11]
Summary
Significant efforts have been dedicated to the identification of a catalytic system, which is capable of sustainably convertingCO2 to liquid fuels and chemicals, where the activation of CO2 is a key step in the conversion process.[1]. CO2 into operation, sustainable hydroboth CO2 and H2O are supplied to the anode of the fuel cell,[4] where they interact with the catalyst. SOFCs have three main components: two porous electrodes separated by an oxygen ion-conducting electrolyte. As the working temperature of the SOFC is high, from 773 to 1173 K, these devices present several advantages, including efficiency, reliability, modularity, fuel flexibility, and low pollutant emission.[10−21] Ni/YSZ (YSZ = yttria-stabilized zirconia) is an appropriate anode for the SOFC, as this system is stable at high temperatures, is electronically conducting, and has porosity to maximize the contact area with the fuel.[11] Ni/. The Ni nanoparticles and YSZ provide electronic and oxygen-ion conductivities, respectively.[4,22−25]
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