Nonuniform temperature dependence of the reactivity of disordered VOx/κ-Al2O3(001) surfaces: A density functional theory based Monte Carlo study

2008 ◽  
Vol 129 (22) ◽  
pp. 224710 ◽  
Author(s):  
Rémy Fortrie ◽  
Tanya K. Todorova ◽  
M. Verónica Ganduglia-Pirovano ◽  
Joachim Sauer
Keyword(s):  
Density Functional Theory ◽  
Monte Carlo ◽  
Temperature Dependence ◽  
Density Functional ◽  
Monte Carlo Study ◽  
Nonuniform Temperature ◽  
Functional Theory

scholarly journals Microstructure of Flow-Driven Suspension of Hardspheres in Cylindrical Confinement: A Dynamical Density Functional Theory and Monte Carlo Study

Langmuir ◽  
2017 ◽  
Vol 33 (42) ◽  
pp. 11332-11344 ◽  
Author(s):  
Hsiu-Yu Yu ◽  
Zahera Jabeen ◽  
David M. Eckmann ◽  
Portonovo S. Ayyaswamy ◽  
Ravi Radhakrishnan
Keyword(s):  
Density Functional Theory ◽  
Monte Carlo ◽  
Density Functional ◽  
Monte Carlo Study ◽  
Functional Theory

Ordering and phase separation in Gd-doped ceria: a combined DFT, cluster expansion and Monte Carlo study

2017 ◽  
Vol 19 (39) ◽  
pp. 26606-26620 ◽  
Author(s):  
Pjotrs A. Žguns ◽  
Andrei V. Ruban ◽  
Natalia V. Skorodumova
Keyword(s):  
Density Functional Theory ◽  
Monte Carlo ◽  
Phase Separation ◽  
Dft Calculations ◽  
Cluster Expansion ◽  
Density Functional ◽  
Oxygen Vacancies ◽  
Monte Carlo Study ◽  
Doped Ceria ◽  
Functional Theory

Ordering of dopants and oxygen vacancies is studied for Gd-doped ceria (xGd ≤ 0.25) by means of a combined density functional theory (DFT) and cluster expansion approach, where the cluster interactions derived from DFT calculations are further used in Monte Carlo simulations.

Sign in / Sign up

Export Citation Format

Share Document