Papers
Topics
Authors
Recent
Gemini 2.5 Flash
Gemini 2.5 Flash
144 tokens/sec
GPT-4o
8 tokens/sec
Gemini 2.5 Pro Pro
46 tokens/sec
o3 Pro
4 tokens/sec
GPT-4.1 Pro
38 tokens/sec
DeepSeek R1 via Azure Pro
28 tokens/sec
2000 character limit reached

First principles modeling of oxygen adsorption on LaMnO3 (001) surface (0802.0193v2)

Published 1 Feb 2008 in cond-mat.mtrl-sci

Abstract: We present and discuss the results of ab initio DFT plane-wave supercell calculations of the atomic and molecular oxygen adsorption and diffusion on the LaMnO3 (001) surface which serves as a model material for a cathode of solid oxide fuel cells. The dissociative adsorption of O2 molecules from the gas phase is energetically favorable on surface Mn ions even on a defect-free surface. The surface migration energy for adsorbed O ions is found to be quite high, 1.6 eV. We predict that the adsorbed O atoms could penetrate into electrode first plane when much more mobile surface oxygen vacancies (migration energy of 0.69 eV) approach the O ions strongly bound to the surface Mn ions. Ab initio thermodynamics predicts that at typical SOFC operation temperatures (~1200 K) the MnO2 (001) surface with adsorbed O atoms is the most stable in a very wide range of oxygen gas pressures (above 102 atm).

Citations (1)

Summary

We haven't generated a summary for this paper yet.