Fe (II) redox chemistry in the environment
Iron (Fe) is the fourth most abundant element in the earth's crust and plays important roles in
both biological and chemical processes. The redox reactivity of various Fe (II) forms has …
both biological and chemical processes. The redox reactivity of various Fe (II) forms has …
Iron oxide surfaces
GS Parkinson - Surface Science Reports, 2016 - Elsevier
The current status of knowledge regarding the surfaces of the iron oxides, magnetite (Fe 3 O
4), maghemite (γ-Fe 2 O 3), haematite (α-Fe 2 O 3), and wüstite (Fe 1− x O) is reviewed. The …
4), maghemite (γ-Fe 2 O 3), haematite (α-Fe 2 O 3), and wüstite (Fe 1− x O) is reviewed. The …
Ab‐initio simulations of materials using VASP: Density‐functional theory and beyond
J Hafner - Journal of computational chemistry, 2008 - Wiley Online Library
During the past decade, computer simulations based on a quantum‐mechanical description
of the interactions between electrons and between electrons and atomic nuclei have …
of the interactions between electrons and between electrons and atomic nuclei have …
Oxidation energies of transition metal oxides within the framework
The energy of a large number of oxidation reactions of 3 d transition metal oxides is
computed using the generalized gradient approach (GGA) and GGA+ U methods. Two …
computed using the generalized gradient approach (GGA) and GGA+ U methods. Two …
Ab initio energetics of (, Fe, Co, and Ni) for solid oxide fuel cell cathodes
La BO 3 (B= Mn, Fe, Co, and Ni) perovskites form a family of materials of significant interest
for cathodes of solid oxide fuel cells (SOFCs). In this paper ab initio methods are used to …
for cathodes of solid oxide fuel cells (SOFCs). In this paper ab initio methods are used to …
Polarity of oxide surfaces and nanostructures
J Goniakowski, F Finocchi… - Reports on Progress in …, 2007 - iopscience.iop.org
Whenever a compound crystal is cut normal to a randomly chosen direction, there is an
overwhelming probability that the resulting surface corresponds to a polar termination and is …
overwhelming probability that the resulting surface corresponds to a polar termination and is …
PyCDT: A Python toolkit for modeling point defects in semiconductors and insulators
D Broberg, B Medasani, NER Zimmermann… - Computer Physics …, 2018 - Elsevier
Point defects have a strong impact on the performance of semiconductor and insulator
materials used in technological applications, spanning microelectronics to energy …
materials used in technological applications, spanning microelectronics to energy …
Atomistic insights on enhanced passivity: DFT study of substitutional Mo on Cr2O3 and Fe2O3 surfaces
Substitution of a metal cation by Mo and its effects on vacancy formation on (0001)-oriented
chromia and hematite surfaces were studied using DFT calculations to provide atomistic …
chromia and hematite surfaces were studied using DFT calculations to provide atomistic …
Toward computational materials design: the impact of density functional theory on materials research
J Hafner, C Wolverton, G Ceder - MRS bulletin, 2006 - cambridge.org
The development of modern materials science has led to a growing need to understand the
phenomena determining the properties of materials and processes on an atomistic level …
phenomena determining the properties of materials and processes on an atomistic level …
Vacancy ordering and electronic structure of γ-Fe2O3 (maghemite): a theoretical investigation
R Grau-Crespo, AY Al-Baitai, I Saadoune… - Journal of Physics …, 2010 - iopscience.iop.org
The crystal structure of the iron oxide γ-Fe 2 O 3 is usually reported in either the cubic
system (space group P4 3 32) with partial Fe vacancy disorder or in the tetragonal system …
system (space group P4 3 32) with partial Fe vacancy disorder or in the tetragonal system …