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Use of in Situ Synchrotron Techniques to Probe the Oxidized Surface of Molybdenum Nitride Oxygen Reduction Electrocatalysis

The development of active and stable earth-abundant catalysts for the oxygen reduction reaction (ORR) is needed for widespread, economic development of fuel cell technologies. Designing and optimizing these non-platinum group metals is challenging, however, because they are susceptible to composition and structure changes, including dissolution, oxidation, and corrosion, both in air and under reaction conditions. To identify the active surface, and thus understand the properties that affect activity, the catalyst surface must be characterized in situ. Herein, we utilize a grazing incidence electrochemical cell to investigate in situ composition and morphology changes of a molybdenum nitride (Mo-N) thin film catalyst using grazing incidence x-ray absorption spectroscopy (GI-XAS) and x-ray reflectivity (XRR). In rotating ring disk electrode measurements, we find that the activity, selectivity, stability, and capacitance of the Mo-N catalyst is dependent on the maximum potential to which it has been exposed. Specifically, the overpotential required to reach -2 mA cm-2geo decreases by over 90 mV when the maximum potential is increased from 0.3 to 0.8 V vs RHE (Figure 1). Because the Mo-N oxidizes rapidly in air, ex situ characterization methods including x-ray photoelectron spectroscopy and time-of-flight secondary ion mass spectrometry can provide only limited insight into these in situ catalyst changes. Using in situ GI-XAS measurements at applied potentials between 0.3 and 0.9 V vs RHE, however, we are able to determine that the surface of the film oxidizes and becomes more amorphous when exposed to increasingly higher potentials (Figure 1). Furthermore, the surface remains oxidized on the order of several hours when returned to "ORR relevant potentials" (< 0.6 V vs RHE), indicating that this surface-oxidized nitride is the active surface for ORR. Using in situ XRR measurements, we find that there is no change in surface roughness at potentials below 0.7 V vs RHE, but the film roughens significantly at 0.8 V vs RHE, correlating with ex situ measurements of Mo dissolution at this potential (Figure 1). We therefore conclude that the intrinsic activity of the Mo-N catalyst increases when exposed to potentials up to 0.7 V vs RHE, while above that potential activity enhancements are due to the exposure of more active sites through dissolution. The in situ electrochemical surface-sensitive x-ray characterization as used here is a promising methodology for understanding and leveraging surface dynamics to improve the performance of non-traditional catalysts.

Kreider, Melissa↗

Materials Data on MoN by Materials Project

MoN is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mo3+ is bonded to four equivalent N3- atoms to form corner-sharing MoN4 tetrahedra. All Mo–N bond lengths are 2.02 Å. N3- is bonded to four equivalent Mo3+ atoms to form corner-sharing NMo4 tetrahedra.

36 MATERIALS SCIENCE↗

Materials Data on MoN by Materials Project

MoN is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mo3+ is bonded in a body-centered cubic geometry to eight equivalent N3- atoms. All Mo–N bond lengths are 2.34 Å. N3- is bonded in a body-centered cubic geometry to eight equivalent Mo3+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on MoN by Materials Project

MoN is Tungsten Carbide structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mo3+ is bonded to six equivalent N3- atoms to form a mixture of distorted corner, edge, and face-sharing MoN6 pentagonal pyramids. All Mo–N bond lengths are 2.19 Å. N3- is bonded to six equivalent Mo3+ atoms to form a mixture of distorted corner, edge, and face-sharing NMo6 pentagonal pyramids.

36 MATERIALS SCIENCE↗

Materials Data on MoN by Materials Project

MoN is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mo3+ is bonded to six equivalent N3- atoms to form a mixture of edge and corner-sharing MoN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mo–N bond lengths are 2.18 Å. N3- is bonded to six equivalent Mo3+ atoms to form a mixture of edge and corner-sharing NMo6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗

Materials Data on MoN by Materials Project

MoN crystallizes in the hexagonal P6/mmm space group. The structure is two-dimensional and consists of one MoN sheet oriented in the (0, 0, 1) direction. Mo3+ is bonded in a 6-coordinate geometry to six equivalent N3- atoms. All Mo–N bond lengths are 2.32 Å. N3- is bonded in a 9-coordinate geometry to six equivalent Mo3+ and three equivalent N3- atoms. All N–N bond lengths are 1.96 Å.

36 MATERIALS SCIENCE↗

Materials Data on Mo2N by Materials Project

Mo2N is Anatase structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Mo is bonded in a T-shaped geometry to three equivalent N atoms. There are one shorter (2.10 Å) and two longer (2.13 Å) Mo–N bond lengths. N is bonded to six equivalent Mo atoms to form a mixture of edge and corner-sharing NMo6 octahedra. The corner-sharing octahedral tilt angles are 4°.

36 MATERIALS SCIENCE↗

Materials Data on MoN by Materials Project

MoN crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Mo3+ is bonded in a rectangular see-saw-like geometry to four equivalent N3- atoms. There are one shorter (2.00 Å) and three longer (2.06 Å) Mo–N bond lengths. N3- is bonded in a distorted rectangular see-saw-like geometry to four equivalent Mo3+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on MoN2 by Materials Project

MoN2 is Brookite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mo6+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Mo–N bond distances ranging from 1.84–2.40 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mo6+ atoms. In the second N3- site, N3- is bonded in a 3-coordinate geometry to three equivalent Mo6+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on MoN by Materials Project

MoN crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two MoN sheets oriented in the (0, 0, 1) direction. Mo3+ is bonded in a distorted square co-planar geometry to four equivalent N3- atoms. There are a spread of Mo–N bond distances ranging from 2.07–2.12 Å. N3- is bonded in a distorted square co-planar geometry to four equivalent Mo3+ atoms.

36 MATERIALS SCIENCE↗