Molecular Dynamics Simulations of Nitrate/MgO Interfaces andUnderstanding Metastability of Thermochemical Materials

A Shkatulov and B Becit and D Zahn, ACS OMEGA, 7, 16371-16379 (2022).

DOI: 10.1021/acsomega.2c00095

We explore the role of molten nitrate interfaces onMgO surface treatment for improving the reversibility ofthermochemical energy storage via sorption and desorption ofwater or CO2. Our molecular dynamics simulations focus on meltsof LiNO3,NaNO3,KNO3, and the triple eutectic mixtureLi0.38Na0.18K0.44NO3on the surface of MgO to provide atomicscale details of adsorbed layers and to rationalize interface energies.On this basis, a thermodynamic model is elaborated to characterizethe effect of nitrate melts on the dehydration of Mg(OH)2and toquantitatively explain the difference in dehydration temperatures ofintact and LiNO3-doped Mg(OH)2.

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