Water oxidation on pure and doped hematite (0001) surfaces: Prediction of Co and Ni as effective dopants for electrocatalysis

P Liao, JA Keith, EA Carter - Journal of the American Chemical …, 2012 - ACS Publications
In photoelectrochemical cells, sunlight may be converted into chemical energy by splitting
water into hydrogen and oxygen molecules. Hematite (α-Fe2O3) is a promising photoanode …

A Density Functional Theory Study of the Adsorption of Benzene on Hematite (α-Fe2O3) Surfaces

NY Dzade, A Roldan, NH De Leeuw - Minerals, 2014 - mdpi.com
The reactivity of mineral surfaces in the fundamental processes of adsorption, dissolution or
growth, and electron transfer is directly tied to their atomic structure. However, unraveling the …

Initial stages of H2O adsorption and hydroxylation of Fe-terminated α-Fe2O3 (0 0 0 1) surface

S Yin, X Ma, DE Ellis - Surface Science, 2007 - Elsevier
The adsorption modes of H2O on a Fe-terminated hematite (0001) surface have been
investigated by first principles Density Functional theory within a periodic slab model and the …

Density functional theory study on activity of α-Fe2O3 in chemical-looping combustion system

C Dong, S Sheng, W Qin, Q Lu, Y Zhao, X Wang… - Applied surface …, 2011 - Elsevier
Abstract The dominant growth planes (0 0 0 1) and (1 1 0 2) have been used to investigate
the activity of the natural α-Fe 2 O 3 in chemical-looping combustion system based on …

Size-controllable one-dimensinal SnO 2 nanocrystals: synthesis, growth mechanism, and gas sensing property

DF Zhang, LD Sun, G Xu, CH Yan - Physical Chemistry Chemical …, 2006 - pubs.rsc.org
Single crystalline one-dimensional (1-D) SnO2 nanocrystals with controllable sizes,
including the diameter and the aspect ratio, were synthesized by modulating the precursor …

H2O adsorption and dissociation on defective hematite (0 0 0 1) surfaces: A DFT study

S Yin, DE Ellis - Surface Science, 2008 - Elsevier
The interaction of absorbed water with defected hematite surfaces is studied in low-
coverage. Three point-defective surfaces, including an Fe-vacancy, an Fe-adatom site, and …

Synthesis, characterization and resistant performance of α-Fe2O3@ SiO2 composite as pigment protective coatings

S Sultan, K Kareem, L He - Surface and Coatings Technology, 2016 - Elsevier
The natural pigment of hematite (red ocher, α-Fe 2 O 3) is coated homogenously with
colloidal silica-nanoparticles (SiNP) by a sol-gel process to obtain a durable hematite …

Hydrogen generation by water splitting on hematite (0001) surfaces: first-principles calculations

H Pan, X Meng, G Qin - Physical Chemistry Chemical Physics, 2014 - pubs.rsc.org
The surface chemical activity is a critical factor affecting the photocatalytic efficiency of
hematite. In this study, we investigate systematically the reaction kinetics of water heterolytic …

Ab initio DFT+ U predictions of tensile properties of iron oxides

P Liao, EA Carter - Journal of Materials Chemistry, 2010 - pubs.rsc.org
Stress-corrosion cracking of steel is a ubiquitous phenomenon in which steel is chemically
corroded, followed by fracture induced by applied loads. The products of steel corrosion in …

Inner-Helmholtz potential development at the hematite (α-Fe2O3)(0 0 1) surface

JF Boily, S Chatman, KM Rosso - Geochimica et Cosmochimica Acta, 2011 - Elsevier
Abstract Electric potentials of the (0 0 1) surface of hematite were measured as a function of
pH and ionic strength in solutions of sodium nitrate and oxalic acid using the single-crystal …