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Journal ArticleDOI

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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Citations
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Boosting the Productivity of Electrochemical CO2 Reduction to Multi-Carbon Products by Enhancing CO2 Diffusion through Porous Organic Cage.

TL;DR: In this article , a strategy to enhance the productivity of CO2 electroreduction by using porous organic cages (POCs) as an additive was proposed. But, the commercialization is limited by the low productivity.
Journal ArticleDOI

Formate-Selective CO2 Electrochemical Reduction with a Hydrogen-Reduction-Suppressing Bronze Alloy Hollow-Fiber Electrode.

TL;DR: Cu-Sn 45% hollow fiber, the optimal catalyst in this work, achieved a highest faradaic efficiency (FE) towards formate of 90.96% at a lower potential of -0.75 V vs. RHE than most non-noble catalysts and the FE of H 2 was below 4%.
Journal ArticleDOI

Laser-fabricated channeled Cu6Sn5/Sn as electrocatalyst and gas diffusion electrode for efficient CO2 electroreduction to formate

TL;DR: In this paper , the authors synthesize Cu 6 Sn 5 alloy on Sn foil and gas diffusion electrode (GDE) using laser irradiation, which exhibits high formate faradaic efficiency (FE formate ) of 87.2% and remains stable at 28.69 mA cm −2 over 14 h.
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Non-peripheral octamethyl-substituted cobalt phthalocyanine nanorods supported on N-doped reduced graphene oxide achieve efficient electrocatalytic CO2 reduction to CO

TL;DR: In this article, the eight methyl groups on cobalt phthalocyanine significantly improved its catalytic CO2 reduction performance, and the N-CoMe2Pc nanorods and nitrogen-doped reduced graphene oxide (NRGO) nanocomposites were successfully prepared by a facile, noncovalent immobilization strategy.
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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