Investigation of a solid oxide fuel cells catalyst LaSrNiO4: Electronic structure, surface segregation, and oxygen adsorption

Yongjun Zhou; Zhe Lü; Shifeng Xu; Dan Xu; Bo Wei

doi:10.1016/j.ijhydene.2016.09.208

Investigation of a solid oxide fuel cells catalyst LaSrNiO₄: Electronic structure, surface segregation, and oxygen adsorption

Yongjun Zhou^*
, Zhe Lü
, Shifeng Xu
, Dan Xu
, Bo Wei

^*Corresponding author for this work

School of Physics

Shenyang Aerospace University

Research output: Contribution to journal › Article › peer-review

6 Scopus citations

Abstract

High-temperature tetragonal phase La₂NiO₄ bulk and surface models have been constructed to investigate electronic structure, surface segregation and oxygen adsorption by first-principle calculations. The electronic structure of La₂NiO₄ is calculated and compared with previous study. The correlation between the formation of oxygen vacancy and Sr segregation is studied for LaSrNiO₄ (100) surface to explain the effect of Sr segregation on oxygen reduction reaction activity. The oxygen vacancy can be formed easily at non-Sr segregation LaSrNiO₄ (LSNO) surface. The calculated results of segregation energy demonstrate that Sr atom easily segregates toward the surface and the oxygen vacancy suppresses the Sr surface segregation by lowering the Sr surface segregation energy. The adsorption mechanisms of oxygen molecule at LSNO (100) surface have also been studied. The hybridization between O 2p state and Ni 3d state indicates that Ni and O atoms are bonded together by Ni[sbnd]O chemical bond.

Original language	English
Pages (from-to)	21497-21502
Number of pages	6
Journal	International Journal of Hydrogen Energy
Volume	41
Issue number	46
DOIs	https://doi.org/10.1016/j.ijhydene.2016.09.208
State	Published - 14 Dec 2016

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

SDG 7 Affordable and Clean Energy

Keywords

Density functional theory (DFT)
Electronic structure
LaSrNiO
Surface segregation

Access to Document

10.1016/j.ijhydene.2016.09.208

Cite this

@article{952dc291fc8749648b85fa65d2bcadb0,

title = "Investigation of a solid oxide fuel cells catalyst LaSrNiO4: Electronic structure, surface segregation, and oxygen adsorption",

abstract = "High-temperature tetragonal phase La2NiO4 bulk and surface models have been constructed to investigate electronic structure, surface segregation and oxygen adsorption by first-principle calculations. The electronic structure of La2NiO4 is calculated and compared with previous study. The correlation between the formation of oxygen vacancy and Sr segregation is studied for LaSrNiO4 (100) surface to explain the effect of Sr segregation on oxygen reduction reaction activity. The oxygen vacancy can be formed easily at non-Sr segregation LaSrNiO4 (LSNO) surface. The calculated results of segregation energy demonstrate that Sr atom easily segregates toward the surface and the oxygen vacancy suppresses the Sr surface segregation by lowering the Sr surface segregation energy. The adsorption mechanisms of oxygen molecule at LSNO (100) surface have also been studied. The hybridization between O 2p state and Ni 3d state indicates that Ni and O atoms are bonded together by Ni[sbnd]O chemical bond.",

keywords = "Density functional theory (DFT), Electronic structure, LaSrNiO, Surface segregation",

author = "Yongjun Zhou and Zhe L{\"u} and Shifeng Xu and Dan Xu and Bo Wei",

note = "Publisher Copyright: {\textcopyright} 2016 Hydrogen Energy Publications LLC",

year = "2016",

month = dec,

day = "14",

doi = "10.1016/j.ijhydene.2016.09.208",

language = "英语",

volume = "41",

pages = "21497--21502",

journal = "International Journal of Hydrogen Energy",

issn = "0360-3199",

publisher = "Elsevier Ltd",

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}

TY - JOUR

T1 - Investigation of a solid oxide fuel cells catalyst LaSrNiO4

T2 - Electronic structure, surface segregation, and oxygen adsorption

AU - Zhou, Yongjun

AU - Lü, Zhe

AU - Xu, Shifeng

AU - Xu, Dan

AU - Wei, Bo

PY - 2016/12/14

Y1 - 2016/12/14

N2 - High-temperature tetragonal phase La2NiO4 bulk and surface models have been constructed to investigate electronic structure, surface segregation and oxygen adsorption by first-principle calculations. The electronic structure of La2NiO4 is calculated and compared with previous study. The correlation between the formation of oxygen vacancy and Sr segregation is studied for LaSrNiO4 (100) surface to explain the effect of Sr segregation on oxygen reduction reaction activity. The oxygen vacancy can be formed easily at non-Sr segregation LaSrNiO4 (LSNO) surface. The calculated results of segregation energy demonstrate that Sr atom easily segregates toward the surface and the oxygen vacancy suppresses the Sr surface segregation by lowering the Sr surface segregation energy. The adsorption mechanisms of oxygen molecule at LSNO (100) surface have also been studied. The hybridization between O 2p state and Ni 3d state indicates that Ni and O atoms are bonded together by Ni[sbnd]O chemical bond.

AB - High-temperature tetragonal phase La2NiO4 bulk and surface models have been constructed to investigate electronic structure, surface segregation and oxygen adsorption by first-principle calculations. The electronic structure of La2NiO4 is calculated and compared with previous study. The correlation between the formation of oxygen vacancy and Sr segregation is studied for LaSrNiO4 (100) surface to explain the effect of Sr segregation on oxygen reduction reaction activity. The oxygen vacancy can be formed easily at non-Sr segregation LaSrNiO4 (LSNO) surface. The calculated results of segregation energy demonstrate that Sr atom easily segregates toward the surface and the oxygen vacancy suppresses the Sr surface segregation by lowering the Sr surface segregation energy. The adsorption mechanisms of oxygen molecule at LSNO (100) surface have also been studied. The hybridization between O 2p state and Ni 3d state indicates that Ni and O atoms are bonded together by Ni[sbnd]O chemical bond.

KW - Density functional theory (DFT)

KW - Electronic structure

KW - LaSrNiO

KW - Surface segregation

UR - https://www.scopus.com/pages/publications/84997830710

U2 - 10.1016/j.ijhydene.2016.09.208

DO - 10.1016/j.ijhydene.2016.09.208

M3 - 文章

AN - SCOPUS:84997830710

SN - 0360-3199

VL - 41

SP - 21497

EP - 21502

JO - International Journal of Hydrogen Energy

JF - International Journal of Hydrogen Energy

IS - 46

ER -