Structural Properties of NdTiO2N and Its Application as Photoanode

07 October 2020, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


Mixed-anion inorganic compounds offer diverse functionalities as a function of the different physicochemical characteristics of the secondary anion. The quaternary metal oxynitrides, which originate from substituting oxygen anions (O2–) in a parent oxide by nitrogen (N3–), are encouraging candidates for photoelectrochemical (PEC) water splitting owing to their suitable and adjustable narrow band gap and relative negative conduction band (CB) edge. Given the known photochemical activity of LaTiO2N, we investigated the paramagnetic counterpart NdTiO2N. The electronic structure was explored both experimentally and theoretically at the density-functional theory (DFT) level. A band gap (Eg) of 2.04 eV was determined by means of Ultraviolet-visible (UV-vis) spectroscopy, and a relative negative flat band potential of –0.33 V vs. reversible hydrogen electrode (RHE) was proposed via Mott–Schottky measurements. 14N solid state nuclear magnetic resonance (NMR) signals from NdTiO2N could not be detected,
which indicates that NdTiO2N is berthollide, in contrast to other structurally related metal oxynitrides. Although the bare particle-based photoanode did not exhibit noticeable photocurrent, Nb2O5 and CoOx overlayers were deposited to extract holes and activate NdTiO2N. Multiple electrochemical methods were employed to understand the key features required for this metal oxynitride in order to fabricate photoanodes.


Water splitting
Solid-state NMR

Supplementary materials

NTON SI 06Oct2020 PEC V1


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