| Title | Electro-oxidation of water on hematite: Effects of surface termination and oxygen vacancies investigated by first-principles. |
| Publication Type | Journal Article |
| Year of Publication | 2015 |
| Journal | Surface Science |
| Volume | 640 |
| Pagination | 45 - 49 |
| Authors | Hellman, Anders, Beniamino Iandolo, Bjoern Wickman, Henrik Groenbeck, and Jonas. Baltrusaitis |
| Publisher | Elsevier B.V. |
| ISBN Number | 0039-6028 |
| Keywords | OER hydroxyl oxygen terminated hematite Electrooxidn water DFT |
| Abstract | The oxygen evolution reaction on hydroxyl- and oxygen-terminated hematite was investigated using first-principle calcns. within a theor. electrochem. framework. Both pristine hematite and hematite contg. oxygen vacancies were considered. The onset potential was detd. to be 1.79 V and 2.09 V vs. the reversible hydrogen electrode (RHE) for the pristine hydroxyl- and oxygen-terminated hematite, resp. The presence of oxygen vacancies in the hematite surface resulted in pronounced shifts of the onset potential to 3.09 V and 1.83 V, resp. Electrochem. oxidn. measurements conducted on thin-film hematite anodes, resulted in a measured onset potential of 1.66 V vs. RHE. Furthermore, the threshold potential between the hydroxyl- and oxygen-terminated hematite was detd. as a function of pH. The results indicate that electrochem. water oxidn. on hematite occurs on the oxygen-terminated hematite, contg. oxygen vacancies. [on SciFinder(R)] |