Understanding Competitive Phosphate and Silicate Adsorption on Goethite by Connecting Batch Experiments with Density Functional Theory Calculations

Electron Transfer Calculations Between Edge Sharing Octahedra in Hematite, Goethite, and Annite

(2020) Eric J. Bylaska et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

NWChem: Past, present, and future

(2020) E. Aprà et al.   JOURNAL OF CHEMICAL PHYSICS

Unravelling phosphate adsorption on hydrous ferric oxide surfaces at the molecular level

(2020) Yuanting Weng et al.   CHEMOSPHERE

Visualizing the iron atom exchange front in the Fe(II)-catalyzed recrystallization of goethite by atom probe tomography

(2019) Sandra D. Taylor et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Cd complexation with mercapto-functionalized attapulgite (MATP): Adsorption and DFT study

(2019) Linling Wang et al.   CHEMICAL ENGINEERING JOURNAL

Adsorption of Pb2+ and Cu2+ ions on the CS2-modified alkaline lignin

(2019) Qiaorui Wang et al.   CHEMICAL ENGINEERING JOURNAL

The transformation of α-(Al, Fe)OOH in natural fire: Effect of Al substitution amount on fixation of phosphate

(2019) Mengxue Li et al.   CHEMICAL GEOLOGY

The adsorption of phosphate on hydroxylated alpha-SiO2 (0 0 1) surface and influence of typical anions: A theoretical study

(2019) Wenchao Ji et al.   APPLIED SURFACE SCIENCE

Adsorption properties of pristine and Co-doped TiO2(1 0 1) toward dissolved gas analysis in transformer oil

(2019) Yingang Gui et al.   APPLIED SURFACE SCIENCE

Nitrogen doped char from anaerobically digested fiber for phosphate removal in aqueous solutions

(2019) Sohrab Haghighi Mood et al.   CHEMOSPHERE

The effect of pH on the U(VI) sorption on graphene oxide (GO): A theoretical study

(2018) YueJie Ai et al.   CHEMICAL ENGINEERING JOURNAL

Silicate Binding and Precipitation on Iron Oxyhydroxides

(2018) Masakazu Kanematsu et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Ferrihydrite interaction with silicate and competing oxyanions: Geometry and Hydrogen bonding of surface species

(2018) Tjisse Hiemstra   GEOCHIMICA ET COSMOCHIMICA ACTA

Unravelling the nature of glyphosate binding to goethite surfaces by ab initio molecular dynamics simulations

(2018) Ashour A. Ahmed et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Density functional theory characterization of the structures of H3AsO3 and H3AsO4 adsorption complexes on ferrihydrite

(2018) Nelson Y. Dzade et al.   Environmental Science-Processes & Impacts

Binding Geometries of Silicate Species on Ferrihydrite Surfaces

(2018) Xiaoming Wang et al.   ACS Earth and Space Chemistry

Eutrophication decrease: Phosphate adsorption processes in presence of nitrates

(2017) Susana P. Boeykens et al.   JOURNAL OF ENVIRONMENTAL MANAGEMENT

Clay minerals, iron/aluminum oxides, and their contribution to phosphate sorption in soils — A myth revisited

(2016) Frédéric Gérard   GEODERMA

Phosphate effects on cadmium(II) sorption to ferrihydrite

(2016) Charlotta Tiberg et al.   JOURNAL OF COLLOID AND INTERFACE SCIENCE

Surface loading effects on orthophosphate surface complexation at the goethite/water interface as examined by extended X-ray Absorption Fine Structure (EXAFS) spectroscopy

(2015) Dalton Belchior Abdala et al.   JOURNAL OF COLLOID AND INTERFACE SCIENCE

Molecular Dynamics Study of Fe(II) Adsorption, Electron Exchange, and Mobility at Goethite (α-FeOOH) Surfaces

(2015) Piotr Zarzycki et al.   Journal of Physical Chemistry C

Ab initio modeling of Fe(ii) adsorption and interfacial electron transfer at goethite (α-FeOOH) surfaces

(2015) Vitaly Alexandrov et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Modeling of levofloxacin adsorption to goethite and the competition with phosphate

(2014) Xiaopeng Qin et al.   CHEMOSPHERE

The influence of surface structure on H4SiO4 sorption and oligomerization on goethite surfaces: An XPS study using goethites differing in morphology

(2013) Yantao Song et al.   CHEMICAL GEOLOGY

Phosphate effects on copper(II) and lead(II) sorption to ferrihydrite

(2013) Charlotta Tiberg et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

Arsenic sorption by nanocrystalline magnetite: An example of environmentally promising interface with geosphere

(2013) Z. Bujňáková et al.   JOURNAL OF HAZARDOUS MATERIALS

Mutual effects of copper and phosphate on their interaction with γ-Al2O3: Combined batch macroscopic experiments with DFT calculations

(2012) Xuemei Ren et al.   JOURNAL OF HAZARDOUS MATERIALS

ATR–FTIR and Density Functional Theory Study of the Structures, Energetics, and Vibrational Spectra of Phosphate Adsorbed onto Goethite

(2012) James D. Kubicki et al.   LANGMUIR

The Influence of Surface Structure on H4SiO4 Oligomerization on Rutile and Amorphous TiO2 Surfaces: An ATR-IR and Synchrotron XPS Study

(2012) Yantao Song et al.   LANGMUIR

Assessing the role of silicate polymerization on metal oxyhydroxide surfaces using X-ray photoelectron spectroscopy

(2011) Peter J. Swedlund et al.   CHEMICAL GEOLOGY

Phosphate Bonding on Noncrystalline Al/Fe-Hydroxide Coprecipitates

(2011) Yu-Ting Liu et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Effect of environmental conditions on Pb(II) adsorption on β-MnO2

(2010) Donglin Zhao et al.   CHEMICAL ENGINEERING JOURNAL

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

(2010) M. Valiev et al.   COMPUTER PHYSICS COMMUNICATIONS

Insights into H4SiO4 surface chemistry on ferrihydrite suspensions from ATR-IR, Diffuse Layer Modeling and the adsorption enhancing effects of carbonate

(2010) Peter J. Swedlund et al.   JOURNAL OF COLLOID AND INTERFACE SCIENCE

Influence of pH on Initial Concentration Effect of Arsenate Adsorption on TiO2 Surfaces: Thermodynamic, DFT, and EXAFS Interpretations

(2009) Guangzhi He et al.   Journal of Physical Chemistry C

Density functional theory study of Fe(II) adsorption and oxidation on goethite surfaces

(2009) Benedict Russell et al.   PHYSICAL REVIEW B

The role of silicate in the adsorption/desorption of arsenite on goethite

(2008) T LUXTON et al.   CHEMICAL GEOLOGY

Periodic density functional theory calculations of bulk and the (010) surface of goethite

(2008) James D Kubicki et al.   GEOCHEMICAL TRANSACTIONS

A study of sodium silicate in aqueous solution and sorbed by synthetic magnetite using in situ ATR-FTIR spectroscopy

(2008) Xiaofang Yang et al.   JOURNAL OF COLLOID AND INTERFACE SCIENCE