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

Progress in Solid Oxide Fuel Cells with Nickel-Based Anodes Operating on Methane and Related Fuels

(2013) Wei Wang et al.   CHEMICAL REVIEWS

One-Dimensional Ni-Based Nanostructures and Their Application as Solid Oxide Fuel Cell Anodes: A DFT Investigation

(2013) Wei An et al.   Journal of Physical Chemistry C

Coke-Tolerant Ni/BaCe1–xYxO3−δ Anodes for Solid Oxide Fuel Cells: DFT+U Study

(2013) M. Shishkin et al.   Journal of Physical Chemistry C

The mechanism of sulfur poisoning on the nickel/yttrium-stabilized zirconia anode of solid oxide fuel cells: The role of the oxygen vacancy

(2013) Yanxing Zhang et al.   JOURNAL OF POWER SOURCES

Protons crossing triple phase boundaries based on a metal catalyst, Pd or Ni, and barium zirconate

(2013) Massimo Malagoli et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Origin of electrolyte-dopant dependent sulfur poisoning of SOFC anodes

(2013) ZhenHua Zeng et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Combined theoretical and experimental analysis of processes determining cathode performance in solid oxide fuel cells

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

Atomic structure and composition of the yttria-stabilized zirconia (111) surface

(2013) Vedran Vonk et al.   SURFACE SCIENCE

On the Active Surface State of Nickel-Ceria Solid Oxide Fuel Cell Anodes During Methane Electrooxidation

(2013) Vasiliki Papaefthimiou et al.   Advanced Energy Materials

Methane dehydrogenation on Au/Ni surface alloys – a first-principles study

(2013) Yucheng Huang et al.   Catalysis Science & Technology

Insight into CH4 dissociation on NiCu catalyst: A first-principles study

(2012) Hongyan Liu et al.   APPLIED SURFACE SCIENCE

Avoiding pitfalls in the modeling of electrochemical interfaces

(2012) Mårten E. Björketun et al.   CHEMICAL PHYSICS LETTERS

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

Kinetics and Mechanisms for the Adsorption, Dissociation, and Diffusion of Hydrogen in Ni and Ni/YSZ Slabs: A DFT Study

(2012) Meng Hsiung Weng et al.   LANGMUIR

First-Principles Molecular Dynamics at a Constant Electrode Potential

(2012) Nicéphore Bonnet et al.   PHYSICAL REVIEW LETTERS

CH4 dissociation on NiCo (111) surface: A first-principles study

(2011) Hongyan Liu et al.   APPLIED SURFACE SCIENCE

Oxygen diffusion in solid oxide fuel cell cathode and electrolyte materials: mechanistic insights from atomistic simulations

(2011) Alexander Chroneos et al.   Energy & Environmental Science

Ab initio calculations of the reaction pathways for methane decomposition over the Cu (111) surface

(2011) Grzegorz Gajewski et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

Promotion of water-mediated carbon removal by nanostructured barium oxide/nickel interfaces in solid oxide fuel cells

(2011) Lei Yang et al.   Nature Communications

A density functional theory study of CH4 dehydrogenation on Co(111)

(2010) Zhijun Zuo et al.   APPLIED SURFACE SCIENCE

Adsorption and co-adsorption of CH3 and H on flat and defective nickel (111) surfaces

(2010) M. F. Haroun et al.   EUROPEAN PHYSICAL JOURNAL B

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

The Electronic Structure and Chemical Properties of a Ni/CeO2 Anode in a Solid Oxide Fuel Cell: A DFT + U Study

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

Kinetic Monte Carlo simulation of the elementary electrochemistry in a hydrogen-powered solid oxide fuel cell

(2010) Xian Wang et al.   JOURNAL OF POWER SOURCES

First-principles calculations of the initial incorporation of carbon into flat and stepped Pd surfaces

(2010) L. Nykänen et al.   PHYSICAL REVIEW B

Nanostructured anodes for solid oxide fuel cells

(2009) R.J. Gorte et al.   CURRENT OPINION IN COLLOID & INTERFACE SCIENCE

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

Modeling Electrochemical Oxidation of Hydrogen on Ni–YSZ Pattern Anodes

(2009) David G. Goodwin et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Modelling Study of Surface Reactions, Diffusion, and Spillover at a Ni/YSZ Patterned Anode

(2009) Marcel Vogler et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Enhanced Sulfur and Coking Tolerance of a Mixed Ion Conductor for SOFCs: BaZr0.1Ce0.7Y0.2-xYbxO3- 

(2009) L. Yang et al.   SCIENCE

First-principles investigations of the Ni3Sn alloy at steam reforming conditions

(2009) Souheil Saadi et al.   SURFACE SCIENCE

Modeling the electrified solid–liquid interface

(2008) Jan Rossmeisl et al.   CHEMICAL PHYSICS LETTERS

A first-principles study of molecular oxygen dissociation at an electrode surface: a comparison of potential variation and coadsorption effects

(2008) Sally A. Wasileski et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Trends in catalytic activity for SOFC anode materials

(2007) Jan Rossmeisl et al.   SOLID STATE IONICS