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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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Electropolymerized metal-protoporphyrin electrodes for selective electrochemical reduction of CO2

TL;DR: In this paper, a facile electrochemical polymerization method is demonstrated to assemble porphyrin-based organometallic catalysts composed of Co(II)- or Cu(II-protoporphyryn IX (M-PPIX) that can be employed for efficient electrocatalytic CO2 reduction reaction (CO2RR) to yield different products.
Journal ArticleDOI

Wettability control in electrocatalyst: A mini review

TL;DR: In this article, a comprehensive review of the wettability control of the electrode materials applied in electrocatalysis reactions, including hydrogen evolution reaction (HER), OER, ORR and carbon dioxide reduction reaction (CO2RR), is presented.
Journal ArticleDOI

Advancing integrated CO2 electrochemical conversion with amine-based CO2 capture: a review.

TL;DR: In this article , the authors provide an overview of the fundamentals and recent progress in advancing integrated CO2 conversion in amine-based capture media. And they summarise recent advances in improving the efficiency of integrated electrolysis via innovating electrodes, tailoring the local reaction environment, optimising operation conditions (e.g., temperatures and pressures), and modifying cell configurations.
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Recent Advances in Upgrading of Low‐Cost Oxidants to Value‐Added Products by Electrocatalytic Reduction Reaction

TL;DR: In this paper , a comprehensive overview of high-value product generation from electrocatalytic reduction reactions (ERRs) to valuable products has been presented, and current challenges and further prospects are also proposed.
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.
Journal ArticleDOI

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.
Journal ArticleDOI

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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