Physico-Chemical Features of Aluminum Hydroxides As Modeled with the Hybrid B3LYP Functional and Localized Basis Functions

DFT Study of Polymorphism in Al(OH)3: A Structural Synthon Approach

“…The energies of the other polymorphs are 0.60 eV (bayerite), 0.79 eV (nordstrandite), and 0.88 eV (doyleite), higher than the energy of the gibbsite, making doyleite the least stable polymorph. The computed order of stability is Gibbsite Ͼ Bayerite Ͼ Nordstrandite Ͼ Doy-www.zaac.wiley-vch.de leite, whereas Demichelis et al [23] predicts the sequence Gibbsite Ͼ Bayerite Ͼ Doyleite Ͼ Nordstrandite (Table S2, Supporting Information). This difference is on account of the different nordstrandite structure adopted in this work (see Computational Details).…”

“…[21,[23][24][25][26][27][28] While some of these studies with an emphasis on computing the total energy are aimed at predicting the relative stabilities of the four polymorphs, [21,29,30] others given the unique structural complexities of Al(OH) 3 use it as a model system to validate new approaches to electronic structure calculations. [23] In this paper, an Al(OH) 3 layer derived from bayerite is used as a structural synthon and the energy profile of structures aris-www.zaac.wiley-vch.de ARTICLE ing out of the translation of two adjacent Al(OH) 3 layers is computed relative to one another. By this method, stacking vectors corresponding to the structures at different minima are obtained.…”

Computational modelling of inorganic solids

“…They find both approaches predict the correct energy ordering and magnetic states, but prefer the plane wave method for producing a phase diagram. Demichelis et al 12 have published a review of work on alumimnium hydroxides over the last five years. Using the all-electron code CRYSTAL09, they show that hybrid DFT calculations using B3LYP can be used to investigate the relative 205 energies and vibrational spectra of the known hydroxides, AlOOH and Al(OH) 3 .…”

“…Studies on hydroxides, halides and oxyhalides are included in the same section as oxides. Publications in this area include two interesting studies on oxyhydroxides, MOOH 11,12 . Much work has been done on F-doping of oxides and now work on N-doped solids is increasing.…”

A Theoretical Investigation of Radiolytic H2 Generation From Solids

“…The boehmite structure used was also obtained from Pearson's Crystal Data and cleaved on the (010) face. 9 The boehmite structure is not agreed upon with the confidence as that of gibbsite, however it is generally only the hydrogen bonding pattern between layers that is not well-characterized, 10 and the possible variations are not expected to make a large difference in the relative energies of reactions on the surface.…”