Resolving the stability and structure of strontium chloride amines from equilibrium pressures, XRD and DFT

Surface adsorption in strontium chloride ammines

“…For the saturation degree of 30%, the sample will be 20% octa-ammine, if only a stable mono-ammine phase is assumed to exist, or 6% octa-ammine assuming a stable di-ammine phase to exist. 8 The experimental data should therefore be dominated by either the mono-ammine phase or the di-ammine phase, and the comparison between absorption rate experiments and DFT calculations should therefore be done using the DFT calculations for mono-and di-ammine.…”

“…8 for more information about the bulk structures). Cuts were made along different low Miller index planes to simulate possible surface terminations and the energy cost of exposing a surface from the bulk was found.…”

“…Since SrCl 2 binds 7 out of 8 ammonia molecules with low binding energy (1-7: 41.4 kJ/mol, 8: 48.1 kJ/mol) compared to 6 out of 8 for CaCl 2 (1-4: 41.0 kJ/mol, 5-6: 42.3 kJ/mol, 7: 63.2 kJ/mol, 8: 69.1 kJ/mol), SrCl 2 is often the chosen material for practical applications. 7 The stable ammines of SrCl 2 are the monoammine Sr(NH 3 )Cl 2 , the di-ammine Sr(NH 3 ) 2 Cl 2 , and the octa-ammine Sr(NH 3 ) 8 Cl 2 . Depending on temperature and pressure, transitions can go between mono-, di-, and octaammine or directly between mono-and octa-ammine.…”

“…Depending on temperature and pressure, transitions can go between mono-, di-, and octaammine or directly between mono-and octa-ammine. 8 For all the above mentioned applications, the absorption/desorption dynamics of ammonia is essential for the performance. In the literature, effective kinetic models of the form…”

Comprehensive Study on The Solvation of Sr(II) Ion

“…As most chemical and virtually all biochemical processes occur in liquid state, solvation of the reaction partners is one of the most prominent topics for the determination of chemical reactivity and reaction mechanisms and for the control of reaction conditions and resulting materials. Besides an exhaustive investigation by various experimental methods [4,5] theoretical approaches have gained an increasing importance in the treatment of solvation effects [6]. These processes have become more and more the domain of computational simulations and a critical evaluation of the accuracy of simulation methods covering experimentally inaccessible systems is of most importance [7].…”