The Goethite (α-FeOOH, Goe), hematite (α-Fe₂O₃, Hem) and their Al-isomorphs diaspore (α-AlOOH, Dia) and corundum (α-Al₂O₃, Cor) are an important class of materials. Hem and Cor have been intensely investigated. However, the Goe and Dia have not received much attention commensurate with their importance for many geochemical and technological processes. We have reviewed the literature and revisited by DFT/Plane Waves calculations the structural and electronic properties of their bulk and their predominant surfaces. The calculated values have been compared and discussed in the light of the available experimental and previously published theoretical data. Insights of relevant and important properties of the less investigated Goe and Dia are provided, fulfilling the lack of information about these systems. Furthermore, the topological analysis of the electron density has been performed for all investigated minerals. The differences in the structural, electronic, and adsorptive properties of their surfaces have been discussed in detail. The smaller structural and energetic relaxation of the Fe-isomorph surfaces compared to their Al-isomorphs is explained in terms of larger covalent character cushioning the changes of the metal electronic structure. The water adsorption on the predominant surfaces has been investigated and the dissociative mechanism is at least 10 kJ mol⁻¹ more favored than the molecular mechanism. The estimated adsorption energies for the Goe and Dia oxyhydroxides are 70 and 39 kJ mol⁻¹, respectively. For the Hem and Cor oxides, the water adsorption energies are estimated to be 105 and 148 kJ mol⁻¹, respectively. These values reinforce the observations that the Goe and Dia present different surface reactivities which must be observed in geochemical processes.

针铁矿（α-的FeOOH，围棋），赤铁矿（α-的Fe ₂ ö ₃，下摆）和它们的Al-同形体硬水铝石（α-AlOOH的，直径）和刚玉（α-Al系₂ ö ₃，肺心病）是一类重要的材料。Hem和Cor已被深入调查。但是，歌德和迪亚在许多地球化学和技术过程中，它们的重要性并未引起足够的重视。我们已经查阅了文献，并通过DFT /平面波重新计算了其体积及其主要表面的结构和电子性能。已根据可用的实验数据和先前发布的理论数据对计算值进行了比较和讨论。对研究较少的Goe和Dia的相关和重要属性的见解提供，以弥补有关这些系统的信息不足。此外，已经对所有研究的矿物进行了电子密度的拓扑分析。已经详细讨论了它们表面的结构，电子和吸附性能的差异。与较大的共价特征可缓和金属电子结构的变化相比，可以解释与同型的Al相比，同型的Fe表面较小的结构和高能弛豫。已经研究了在主要表面上的水吸附，并且离解机理比分子机理更有利于至少10kJ mol ^-1。Goe和Dia的估计吸附能羟基氧化物分别为70和39 kJ mol ^-1。对于Hem和Cor氧化物，估计的水吸附能分别为105和148 kJ mol ^-1。这些值进一步证明了Goe和Dia具有不同的表面反应性，这是在地球化学过程中必须观察到的。