Elucidating the Role of the Electric Field at the Ni/YSZ Electrode: A DFT Study

Che, Fanglin; Ha, Su; McEwen, Jean-Sabin

doi:10.1021/acs.jpcc.6b01292

Title: Elucidating the Role of the Electric Field at the Ni/YSZ Electrode: A DFT Study

Journal Article · Fri Jun 24 00:00:00 EDT 2016 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.6b01292· OSTI ID:1775256

Che, Fanglin ^[1]; Ha, Su ^[1]; McEwen, Jean-Sabin ^[1]

Washington State Univ., Pullman, WA (United States)

To decrease the deactivation of the Ni/YSZ electrode during hydrocarbon oxidation in solid oxide fuel cells (SOFCs) and coelectrolysis of H₂O and CO₂ in a solid oxide electrolysis cell (SOEC), it is very important to first understand oxygen vacancy formation at the triple-phase boundary (TPB) of Ni/YSZ because such vacancies are the active sites for coke formation and sulfur poisoning. Furthermore, the effect of the electric fields on oxygen vacancy formation must be investigated because such fields could potentially be used to alter the Ni/YSZ system and directly modify its electrocatalytic performance. Here in this study, three scenarios were considered: (i) oxygen vacancy formation in YSZ with and without a Ni cluster, (ii) oxygen vacancy formation and oxygen diffusion in YSZ and Ni/YSZ at different oxygen vacancy concentrations, and (iii) the effect of the electric fields on scenarios (i) and (ii). Our computational results show that the oxygen-enriched Ni/YSZ (Ni/YSZ+O) electrode is most likely to occur in an oxygen-enriched environment, even in the presence of different electric fields. Both large negative and positive electric fields could lead to more active TPB vacancies by reducing the vacancy formation energies of the Ni/YSZ+O electrode to a certain degree. Both charge distribution and effective dipole moments verify the qualitative findings concerning field influences on oxygen vacancy formation in Ni/YSZ. Overall, this investigation provides guidance for designing a Ni/YSZ electrode with an improved electrocatalytic performance via the simulated electric fields.

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Research Organization:: Argonne National Lab. (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1775256

Journal Information:: Journal of Physical Chemistry. C, Vol. 120, Issue 27; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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