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CO2 electroreduction to ethylene via hydroxide-mediated copper catalysis at an abrupt interface

TLDR
A copper electrocatalyst at an abrupt reaction interface in an alkaline electrolyte reduces CO2 to ethylene with 70% faradaic efficiency at a potential of −0.55 volts versus a reversible hydrogen electrode (RHE).
Abstract
Carbon dioxide (CO 2 ) electroreduction could provide a useful source of ethylene, but low conversion efficiency, low production rates, and low catalyst stability limit current systems. Here we report that a copper electrocatalyst at an abrupt reaction interface in an alkaline electrolyte reduces CO 2 to ethylene with 70% faradaic efficiency at a potential of −0.55 volts versus a reversible hydrogen electrode (RHE). Hydroxide ions on or near the copper surface lower the CO 2 reduction and carbon monoxide (CO)–CO coupling activation energy barriers; as a result, onset of ethylene evolution at −0.165 volts versus an RHE in 10 molar potassium hydroxide occurs almost simultaneously with CO production. Operational stability was enhanced via the introduction of a polymer-based gas diffusion layer that sandwiches the reaction interface between separate hydrophobic and conductive supports, providing constant ethylene selectivity for an initial 150 operating hours.

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Photo- and thermo-coupled electrocatalysis in carbon dioxide and methane conversion

TL;DR: In this paper, the authors propose a method to improve the quality of the information provided by the user by using the information from the user's own knowledge and knowledge of the user.
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Adjusting Local CO Confinement in Porous-Shell Ag@Cu Catalysts for Enhancing C-C Coupling toward CO2 Eletroreduction.

TL;DR: In this paper , the pore diameters of core-shell Ag@Cu catalysts were tuned to tune the local confinement of reaction intermediates to promote C-C coupling for enhancing the selectivity for multicarbon (C2+) products toward CO2 electroreduction.
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In situ encapsulated and well dispersed Co3O4 nanoparticles as efficient and stable electrocatalysts for high-performance CO2 reduction

TL;DR: In this paper, an efficient electrocatalyst was fabricated via ultra-small Co3O4 nanoparticles encapsulated within the tip of carbon nanotubes, denoted as Co/CNTs.
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Electro-conversion of methane to alcohols on “capsule-like” binary metal oxide catalysts

TL;DR: In this article, a series of binary metal oxide catalysts with capsule-like morphology was employed for the oxidation of methane, and the results showed that the enhanced activity originated from the increased charge distribution in ZrO2, which grows on the Cu2O(111), which enhances the activity of CH4 dissociation and improves the electronic conduction through Cu 2O support.
References
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Journal ArticleDOI

Generalized Gradient Approximation Made Simple

TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.

TL;DR: An efficient scheme for calculating the Kohn-Sham ground state of metallic systems using pseudopotentials and a plane-wave basis set is presented and the application of Pulay's DIIS method to the iterative diagonalization of large matrices will be discussed.
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From ultrasoft pseudopotentials to the projector augmented-wave method

TL;DR: In this paper, the formal relationship between US Vanderbilt-type pseudopotentials and Blochl's projector augmented wave (PAW) method is derived and the Hamilton operator, the forces, and the stress tensor are derived for this modified PAW functional.
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Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points

TL;DR: An improved way of estimating the local tangent in the nudged elastic band method for finding minimum energy paths is presented, and examples given where a complementary method, the dimer method, is used to efficiently converge to the saddle point.
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A grid-based Bader analysis algorithm without lattice bias

TL;DR: This paper describes how accurate off-lattice ascent paths can be represented with respect to the grid points, and maintains the efficient linear scaling of an earlier version of the algorithm, and eliminates a tendency for the Bader surfaces to be aligned along the grid directions.
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