Rostock 2019 – scientific programme

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MO: Fachverband Molekülphysik

MO 24: Large and Reactive Systems

MO 24.3: Talk

Friday, March 15, 2019, 11:00–11:15, S HS 002 Biologie

Fate of inorganic and organic P-compounds: new insights from quantum-chemical modelling — •Ashour Ahmed and Oliver Kühn — Institute of Physics, University of Rostock, Rostock, Germany

Facing the projected peak phosphorus (P) scenario, substantial research activities have been triggered to improve our knowledge towards a more efficient and sustainable use of P resources. One major factor playing a role in the P immobilization is its strong interaction with soil mineral surfaces and especially with Fe- and Al-oxides. A systematic molecular-level picture of the P binding mechanism at mineral surfaces is still lacking. Therefore, our main target is to explore the molecular binding mechanism for the P adsorption at mineral surfaces in the presence of water. The current presentation is focusing on simulation the binding of different organic and inorganic P compounds with the goethite (α-FeOOH) and its isomorphous (diaspore, α-AlOOH) mineral surfaces. Here, periodic DFT MD simulations are applied to explore possible binding mechanisms for these P compounds at different surface planes. The simulation results indicated to covalent bond formation between P and the mineral surfaces with several binding motifs. These interactions are accompanied by formation of H-bonds, proton transfer, and water dissociation at the mineral surface. More results will be introduced through our presentation at the conference. References 1. Kruse et al., Journal of Plant Nutrition and Soil Science 178, 43 (2015) 2. Ahmed et al., Physical Chemistry Chemical Physics 20, 1531 (2018)