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7 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Revealing Coexisting Cu0–Cu+ Sites in Cu3N Nanoensembles for Selective CC Coupling of CO2 Under Low Overpotential

To address a long-existing debate on what copper species are responsible for efficient CC coupling, especially ethanol formation, in electrochemical CO2 reduction reaction, herein, a comprehensive study using Cu3N nanocubes with a uniform size and shape, alongside a single crystalline phase is reported. The Cu3N nanoensemble electrode has a remarkable Faradaic efficiency (FE) of 64% for ethanol production at a relatively low potential of -0.6 V versus reversible hydrogen electrode. Through in-operando X-ray absorption spectroscopy study, a dynamic phase evolution that directly correlates with changes in FE across varying applied potentials is observed. Notably, the nanoensemble with a composition of ≈71% Cu+ and 29% Cu0 is identified as being selective for ethanol formation at the low overpotential. Conversely, a predominantly metallic Cu phase formed at potentials more negative than -0.6 V favors the hydrogen evolution reaction. Density functional theory calculations at the Cu3N-Cu interface substantiate that the coexistence of Cu0-Cu+ not only energetically favors the ethanol reaction pathway but also destabilizes the intermediates for ethylene pathway.

*CH-CHO as an intermediate for ethanol production↗
DOE OSTI2020

Materials Data on Cu3N by Materials Project

Cu3N crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Cu3N sheets oriented in the (0, 0, 1) direction. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Cu–N bond lengths are 2.01 Å. In the second Cu1+ site, Cu1+ is bonded in a single-bond geometry to one N3- atom. The Cu–N bond length is 1.96 Å. N3- is bonded to six Cu1+ atoms to form a mixture of edge and corner-sharing NCu6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3N by Materials Project

Cu3N crystallizes in the orthorhombic Immm space group. The structure is two-dimensional and consists of two Cu3N sheets oriented in the (0, 0, 1) direction. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in an L-shaped geometry to two equivalent N3- atoms. Both Cu–N bond lengths are 2.05 Å. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Cu–N bond lengths are 1.89 Å. N3- is bonded to six Cu1+ atoms to form a mixture of edge and corner-sharing NCu6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3N by Materials Project

Cu3N is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cu1+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Cu–N bond lengths are 2.47 Å. N3- is bonded to twelve equivalent Cu1+ atoms to form a mixture of face and corner-sharing NCu12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3N by Materials Project

Cu3N is alpha Rhenium trioxide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cu1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Cu–N bond lengths are 1.91 Å. N3- is bonded to six equivalent Cu1+ atoms to form corner-sharing NCu6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3N by Materials Project

Cu3N crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional and consists of one ammonia molecule, eight copper molecules, and one Cu16N7 framework. In the Cu16N7 framework, there are twelve inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.85 Å) and one longer (1.87 Å) Cu–N bond length. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.85 Å) and one longer (1.87 Å) Cu–N bond length. In the third Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.85 Å) and one longer (1.87 Å) Cu–N bond length. In the fourth Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.82 Å) and one longer (1.89 Å) Cu–N bond length. In the fifth Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.82 Å) and one longer (1.89 Å) Cu–N bond length. In the sixth Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.83 Å) and one longer (1.90 Å) Cu–N bond length. In the seventh Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.83 Å) and one longer (1.90 Å) Cu–N bond length. In the eighth Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.83 Å) and one longer (1.90 Å) Cu–N bond length. In the ninth Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.82 Å) and one longer (1.90 Å) Cu–N bond length. In the tenth Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.82 Å) and one longer (1.90 Å) Cu–N bond length. In the eleventh Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.82 Å) and one longer (1.90 Å) Cu–N bond length. In the twelfth Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.82 Å) and one longer (1.90 Å) Cu–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a square co-planar geometry to four Cu1+ atoms. In the second N3- site, N3- is bonded in a square co-planar geometry to four Cu1+ atoms. In the third N3- site, N3- is bonded in a square co-planar geometry to four Cu1+ atoms. In the fourth N3- site, N3- is bonded in an octahedral geometry to six Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3N by Materials Project

Cu3N is trigonal omega-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three equivalent Cu1+ and three equivalent N3- atoms. All Cu–Cu bond lengths are 2.56 Å. All Cu–N bond lengths are 2.04 Å. In the second Cu1+ site, Cu1+ is bonded in a 6-coordinate geometry to six equivalent Cu1+ atoms. N3- is bonded to six equivalent Cu1+ atoms to form edge-sharing NCu6 octahedra.

36 MATERIALS SCIENCE↗