Steps Control the Dissociation of CO₂ on Cu(100)

Abstract

CO reduction reactions, which provide one route to limit the emission of this greenhouse gas, are commonly performed over Cu-based catalysts. Here, we use ambient pressure X-ray photoelectron spectroscopy together with density functional theory to obtain an atomistic understanding of the dissociative adsorption of CO on Cu(100). We find that the process is dominated by the presence of steps, which promote both a lowering of the dissociation barrier and an efficient separation between adsorbed O and CO, reducing the probability for recombination. The identification of steps as sites for efficient CO dissociation provides an understanding that can be used in the design of future CO reduction catalysts.

In Situ Investigation of Reversible Exsolution/Dissolution of CoFe Alloy Nanoparticles in a Co‐Doped Sr2Fe1.5Mo0.5O6−δ Cathode for CO2 Electrolysis

“…The interface of CoFe@SFMC shows a synergistic effect on CO 2 activation by virtue of interfacial metal (for bonding to C in CO 2 ) in alloyed clusters and interfacial oxygen vacancies (for trapping O in CO 2 ) 2b,4d. At the CoFe@SFMC interface, CO 2 could be highly activated and then overcome a lower barrier to generate CO 2a,21…”

Multiscale modelling of CO2 reduction to methanol over industrial Cu/ZnO/Al2O3 heterogeneous catalyst: Linking ab initio surface reaction kinetics with reactor fluid dynamics

“…kinetic Monte Carlo -KMC) and macro scale (e.g. computational fluid dynamics -CFD) is gaining importance, particularly when considering the engineering and intensification of unconventional feedstock processing, as well as the design of emerging catalysis routes (Hagman et al, 2018;Kattel et al, 2017;Maestri and Cuoci, 2013;Posada-Borbón et al, 2018;Wu and Yang, 2017). In order to do so, it is mandatory that we understand the reacting system on the atomic scale.…”

CO2 adsorption on hydroxylated In2O3(110)

“…[14][15][16][17] The process is operated at relatively high temperatures and pressures (473-573 K and 5-10 MPa) to favor the forward reaction. Although stepped copper surfaces are known to activate CO 2 with low barriers, 18 the copper-based catalyst faces many shortcomings, where one is deactivation by sintering. 19,20 The search for alternative catalysts capable of CO 2 activation and hydrogenation has been active during the past decade.…”