Data for: Robust nanocomposites of α-Fe2O3 and N-doped graphene oxide: Interfacial bonding and chemisorption of H2O
Description
Relaxed structures of GO with epoxy groups (GO.cif), graphitic nitrogen (GO-graphiticN.cif), and three pyridinic nitrogen surrounding a carbon vacancy (GO-pyridinicN.cif) from Figure 1 in the manuscript. Relaxed structure of the α-Fe2O3 (0 0 0 1) (Fe2O3-0001.cif) from Figure 2 in the manuscript. Relaxed structure of the Fe2O3-GO composite (Fe2O3-GO.cif), with graphitic N-doping (Fe2O3-GO-graphiticN.cif) and with pyridinic N-doping (Fe2O3-GO-pyridinicN.cif) from Figure 3 in the manuscript. Relaxed structures of chemisorbed H2O on the composites with different hydroxide sites (ortho, meta, para) as noted in Table 3 in the manuscript for the different composites. The additional configurations shown in Figure 6 in the manuscript are denoted 2.