Despite the huge interest raised by amorphous, Fe-doped Ni (hydr)oxides (hereinafter referred to as Fe:NiCat) as extremely promising, cost-effective active catalysts for water oxidation in basic solution, there is no consensus yet on the relationship between atomistic structure, oxidation state and catalytic activity. This lack of general consensus can be also partially due to slightly different synthesis processes of Fe:NiCat, possibly leading to differences in structures and chemical properties. Following our previous satisfactory collaboration which led to the publication of our CoCat and MnCat papers, we propose to perform a joint theoretical-experimental investigation on Fe:NiCat. In order to explore such a welcome possibility, we wrote the present report, which is organized in three parts: (i) a (very short) survey of the recent literature, particularly aimed at spotting uncertainties and contradictions in what is given for granted for Fe:NiCat; (ii) a series of simulation results, which can be further refined to provide new suggestion for the interpretation of XAS or other experimental findings; (iii) our final goal is to complement the investigation of structural/electronic properties with a sound proposal for the mechanism of oxygen evolution promoted by Fe:NiCat, as already done in the case of our recent paper on CoCat.
Can We Improve Our Knowledge Of Fe-Doped Ni-(hydr)oxo Catalysts (Fe:NiCat) For Alkaline Water Oxidation? A Preliminary Ab Initio Report
Giuseppe Mattioli;
2018
Abstract
Despite the huge interest raised by amorphous, Fe-doped Ni (hydr)oxides (hereinafter referred to as Fe:NiCat) as extremely promising, cost-effective active catalysts for water oxidation in basic solution, there is no consensus yet on the relationship between atomistic structure, oxidation state and catalytic activity. This lack of general consensus can be also partially due to slightly different synthesis processes of Fe:NiCat, possibly leading to differences in structures and chemical properties. Following our previous satisfactory collaboration which led to the publication of our CoCat and MnCat papers, we propose to perform a joint theoretical-experimental investigation on Fe:NiCat. In order to explore such a welcome possibility, we wrote the present report, which is organized in three parts: (i) a (very short) survey of the recent literature, particularly aimed at spotting uncertainties and contradictions in what is given for granted for Fe:NiCat; (ii) a series of simulation results, which can be further refined to provide new suggestion for the interpretation of XAS or other experimental findings; (iii) our final goal is to complement the investigation of structural/electronic properties with a sound proposal for the mechanism of oxygen evolution promoted by Fe:NiCat, as already done in the case of our recent paper on CoCat.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
