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. Author manuscript; available in PMC: 2017 Jul 14.
Published in final edited form as: J Phys Chem C Nanomater Interfaces. 2016 Jun 20;120(27):14854–14862. doi: 10.1021/acs.jpcc.6b02033

Figure 7.

Figure 7

(a) A symmetric Fe-terminated slab of α-Fe2O3 used for DFT simulation of vacancies; the two O layers closest to the surface on both sides are labeled as 1st and 2nd. (b) The top part of a H-terminated slab structure found to be most stable in the work done by Souvi et al26 and used as a starting point in our MD runs. (c) The top part of a H-terminated slab structure identified in our MD simulation (at 1.3 ps) and relaxed with the conjugate-gradient algorithm. (d) z coordinates of O and Fe atoms shown in (b) above the average z coordinate of the Fe atom during the MD simulation. (e) O-H distances between surface atoms shown in (b) and (c).