204 citations · 293 across the 4 of their papers we have counts for
4 papers
The Role of Interfacial Morphology in Cu2O/TiO2 and Band Bending: Insights from Density Functional Theory
Mona Asadinamin, Aleksandar Živkovic, Nora H. De Leeuw +1
Photocatalysis, a promising solution for environmental challenges, relies on the generation and utilization of photogenerated charge carriers within photocatalysts. However, recomb…
Phase separation and surface segregation in ceria-zirconia solid solutions
Ricardo Grau-Crespo, Nora H. de Leeuw, Said Hamad +1
Using a combination of density functional theory calculations and statistical mechanics, we show that a wide range of intermediate compositions of ceria - zirconia solid solutions…
Vacancy ordering and electronic structure of gamma-Fe2O3 (maghemite): a theoretical investigation
Ricardo Grau-Crespo, Asmaa Y. Al-Baitai, Iman Saadoune +1
The crystal structure of the iron oxide gamma-Fe2O3 is usually reported in either the cubic system (space group P4332) with partial Fe vacancy disorder or in the tetragonal system…
Thermodynamics of hydrogen vacancies in MgH2 from first-principles calculations and grand-canonical statistical mechanics
R. Grau-Crespo, K. C. Smith, T. S. Fisher +2
Ab initio calculations and statistical mechanics are combined to elucidate the thermodynamics of H vacancies in MgH2. A general method based on a grand-canonical ensemble of defect…