Data for: "Theoretical and Experimental Studies of Molecular Interactions Between Engineered Graphene and Phosphate Ions for Graphene-Based Phosphate Sensing"
This dataset contains optimised atomic structures of phosphate species (H3PO4, H2PO4-, HPO42-, PO43-) adsorbed on pristine, curved and oxygenated graphene. The data are the CONTCAR files (output coordinates) produced by density functional calculations using VASP software.
File naming system: {P}-{G}.vasp
Where {P} is the phosphate species (PO4, HPO4, H2PO4, H3PO4) and {G} is the pristine or functionalised graphene species (G, GC-arm, GC-zig, GV, GV-O, GO-epo, GOH-ortho, GOH-ortho2, GOH-para).
A detailed description and discussion of the data, including methodology, can be found in the following peer-reviewed article: Yong, X. et al, ACS Appl. Nano Mater. 2024, 7, 18386−18397, 10.1021/acsanm.3c04147. The work was supported by the Natural Environment Research Council (Grant NE/T010924/1).
Funding
SitS NSF-UKRI: Real-time and Continuous Monitoring of Phosphates in the Soil with Graphene-Based Printed Sensor Arrays
Natural Environment Research Council
Find out more...HIGH END COMPUTING MATERIALS CHEMISTRY CONSORTIUM
Engineering and Physical Sciences Research Council
Find out more...Materials Chemistry HEC Consortium (MCC)
Engineering and Physical Sciences Research Council
Find out more...The Materials and Molecular Modelling Hub
Engineering and Physical Sciences Research Council
Find out more...SitS NSF-UKRI: Real-time and Continuous Monitoring of Phosphates in the Soil with Graphene-Based Printed Sensor Arrays
Directorate for Engineering
Find out more...History
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