Adsorption mechanism of water molecule on goethite (010) surface

Xiu, Fangyuan; Zhang, Long; Xia, Shuwei; Yu, Liangmin

doi:10.1007/s11802-016-3171-x

Cited by 8 publications

(4 citation statements)

References 16 publications

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“…We have considered two different goethite surface planes (010 and 100 according to the Pnma space group). These two goethite surface planes have been selected due to the stability of the 010 surface [31,32] and the abundance of the 100 surface plane [33][34][35][36][37] . The selected surface planes exhibit two kinds of Fe atoms with two different coordination numbers.…”

Section: Molecular Modelingmentioning

confidence: 99%

Infrared spectroscopic characterization of phosphate binding at the goethite–water interface

Ahmed

Gypser

Leinweber

et al. 2019

Phys. Chem. Chem. Phys.

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Section: Molecular Modelingmentioning

confidence: 99%

Infrared spectroscopic characterization of phosphate binding at the goethite–water interface

Ahmed

Gypser

Leinweber

et al. 2019

Phys. Chem. Chem. Phys.

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“…In order to investigate possible binding motifs between GLP's phosphonate group and goethite, three different goethite surface planes (010, 001, and 100 according to the Pnma space group) were considered. These three goethite surface planes have been selected due to the prominent stability of the 010 surface 27,28 and the abundance of the 100 and 001 surfaces [29][30][31][32][33] .…”

Section: Molecular Modelling and Computational Details 21 Model Sysmentioning

confidence: 99%

Unravelling the nature of glyphosate binding to goethite surfaces byab initiomolecular dynamics simulations

Ahmed

Leinweber

Kühn

2018

Phys. Chem. Chem. Phys.

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Investigation of the interaction between glyphosate (GLP) and soil minerals is essential for understanding GLP's fate in the environment. Whereas GLP-goethite binding has been discussed extensively, the impact of water as well as of different goethite surface planes has not been studied yet. In this contribution, periodic density functional theory-based molecular dynamics simulations are applied to explore possible binding mechanisms for GLP with three goethite surface planes (010, 001, and 100) in the presence of water. The investigation included several binding motifs of monodentate (M) and bidentate (B) type. It was found that the binding stability increases in the order M@001 < M@010 < (2O + 2Fe) B@100 < M@100 < (1O + 2Fe) B@001 < (2O + 1Fe) B@010. This behavior has been traced to the presence of intramolecular H-bonds (HBs) in GLP as well as intermolecular HBs between GLP and water, GLP and goethite, and water and goethite. These interactions are accompanied by proton transfer from GLP to water and to goethite, and from water to goethite as well as water dissociation at the goethite surface. Further, it was observed that the OH species can replace the adsorbed GLP at the goethite surface, which could explain the well-known drastic drop in GLP adsorption at high pH. The present results highlight the role of water in the GLP-goethite interaction and provide a molecular level perspective on available experimental data.

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“…Some common goethite surface planes are 010, 100, 021, and 110 (as per Pnma space group). The IHP and GP interactions with goethite are studied here by considering the 010 goethite surface which is known for its high stability [55,56], see Figure 1c. The unsaturated and undercoordinated iron and oxygen atoms at the goethite surface generate an overall positive surface charge that attracts IHP/GP and also water to the surface.…”

Section: Goethite Surfacementioning

confidence: 99%

Ab Initio Molecular Dynamics Simulations of the Interaction between Organic Phosphates and Goethite

2020

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Today’s fertilizers rely heavily on mining phosphorus (P) rocks. These rocks are known to become exhausted in near future, and therefore effective P use is crucial to avoid food shortage. A substantial amount of P from fertilizers gets adsorbed onto soil minerals to become unavailable to plants. Understanding P interaction with these minerals would help efforts that improve P efficiency. To this end, we performed a molecular level analysis of the interaction of common organic P compounds (glycerolphosphate (GP) and inositol hexaphosphate (IHP)) with the abundant soil mineral (goethite) in presence of water. Molecular dynamics simulations are performed for goethite–IHP/GP–water complexes using the multiscale quantum mechanics/molecular mechanics method. Results show that GP forms monodentate (M) and bidentate mononuclear (B) motifs with B being more stable than M. IHP interacts through multiple phosphate groups with the 3M motif being most stable. The order of goethite–IHP/GP interaction energies is GP M < GP B < IHP M < IHP 3M. Water is important in these interactions as multiple proton transfers occur and hydrogen bonds are formed between goethite–IHP/GP complexes and water. We also present theoretically calculated infrared spectra which match reasonably well with frequencies reported in literature.

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Adsorption mechanism of water molecule on goethite (010) surface

Cited by 8 publications

References 16 publications

Infrared spectroscopic characterization of phosphate binding at the goethite–water interface

Infrared spectroscopic characterization of phosphate binding at the goethite–water interface

Unravelling the nature of glyphosate binding to goethite surfaces byab initiomolecular dynamics simulations

Ab Initio Molecular Dynamics Simulations of the Interaction between Organic Phosphates and Goethite

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