The atomistic structure of yttria stabilised zirconia at 6.7 mol%: an ab initio study

Chemical Descriptors of Yttria-Stabilized Zirconia at Low Defect Concentration: An ab Initio Study

(2015) Michael A. Parkes et al.   JOURNAL OF PHYSICAL CHEMISTRY A

ReaxFF Reactive Force-Field Modeling of the Triple-Phase Boundary in a Solid Oxide Fuel Cell

(2014) Boris V. Merinov et al.   Journal of Physical Chemistry Letters

Direct modeling of the electrochemistry in the three-phase boundary of solid oxide fuel cell anodes by density functional theory: a critical overview

(2013) M. Shishkin et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Combined DFT and Microkinetic Modeling Study of Hydrogen Oxidation at the Ni/YSZ Anode of Solid Oxide Fuel Cells

(2012) Salai Cheettu Ammal et al.   Journal of Physical Chemistry Letters

Structural Disorder in Doped Zirconias, Part I: The Zr0.8Sc0.2−xYxO1.9(0.0 ≤x≤ 0.2) System

(2011) Stefan T. Norberg et al.   CHEMISTRY OF MATERIALS

Structural Disorder in Doped Zirconias, Part II: Vacancy Ordering Effects and the Conductivity Maximum.

(2011) Dario Marrocchelli et al.   CHEMISTRY OF MATERIALS

Hydrogen Oxidation Reaction at theNi/YSZAnode of Solid Oxide Fuel Cells from First Principles

(2011) Clotilde S. Cucinotta et al.   PHYSICAL REVIEW LETTERS

Oxide-ion and proton conducting electrolyte materials for clean energy applications: structural and mechanistic features

(2010) Lorenzo Malavasi et al.   CHEMICAL SOCIETY REVIEWS

Modification of Active Sites on YSZ(111) by Yttria Segregation

(2010) Jayeeta Lahiri et al.   Journal of Physical Chemistry C

Hydrogen Oxidation at the Ni/Yttria-Stabilized Zirconia Interface: A Study Based on Density Functional Theory

(2010) M. Shishkin et al.   Journal of Physical Chemistry C

First-principles study of the effect of pressure on the five zirconia polymorphs. I. Structural, vibrational, and thermoelastic properties

(2010) Giuseppe Fadda et al.   PHYSICAL REVIEW B

First-principles thermodynamic modeling of atomic ordering in yttria-stabilized zirconia

(2010) P. Dalach et al.   PHYSICAL REVIEW B

First-principles study of the effect of pressure on the five zirconia polymorphs. II. Static dielectric properties and Raman spectra

(2010) Giuseppe Fadda et al.   PHYSICAL REVIEW B

Computational Modeling Study of Bulk and Surface of Yttria-Stabilized Cubic Zirconia

(2009) Xin Xia et al.   CHEMISTRY OF MATERIALS

Oxidation of H2, CH4, and CO Molecules at the Interface between Nickel and Yttria-Stabilized Zirconia: A Theoretical Study Based on DFT

(2009) M. Shishkin et al.   Journal of Physical Chemistry C

ReaxFF Reactive Force Field for the Y-Doped BaZrO3Proton Conductor with Applications to Diffusion Rates for Multigranular Systems

(2008) Adri C. T. van Duin et al.   JOURNAL OF PHYSICAL CHEMISTRY A

ReaxFF Reactive Force Field for Solid Oxide Fuel Cell Systems with Application to Oxygen Ion Transport in Yttria-Stabilized Zirconia

(2008) Adri C. T. van Duin et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The Oxidation of H2 and CH4 on an Oxygen-Enriched Yttria-Stabilized Zirconia Surface: A Theoretical Study Based on Density Functional Theory

(2008) Maxim Shishkin et al.   Journal of Physical Chemistry C

Vacancy-vacancy interaction and oxygen diffusion in stabilized cubicZrO2from first principles

(2008) F. Pietrucci et al.   PHYSICAL REVIEW B