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

Shkatulov A, Becit B, Zahn D (2022)

Publication Type: Journal article

Publication year: 2022

Journal

ACS Omega American Chemical Society: Open Access Titles / American Chemical Society

Book Volume: 7

Pages Range: 16371-16379

Journal Issue: 19

DOI: 10.1021/acsomega.2c00095

Abstract

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.

Authors with CRIS profile

Bahanur Becit Lehrstuhl für Theoretische Chemie Dirk Zahn Professur für Theoretische Chemie

Involved external institutions

Eindhoven University of Technology / Technische Universiteit Eindhoven (TU/e) NL Netherlands (NL)

How to cite

APA:

Shkatulov, A., Becit, B., & Zahn, D. (2022). Molecular Dynamics Simulations of Nitrate/MgO Interfaces andUnderstanding Metastability of Thermochemical Materials br. ACS Omega, 7(19), 16371-16379. https://doi.org/10.1021/acsomega.2c00095

MLA:

Shkatulov, Alexandr, Bahanur Becit, and Dirk Zahn. "Molecular Dynamics Simulations of Nitrate/MgO Interfaces andUnderstanding Metastability of Thermochemical Materials br." ACS Omega 7.19 (2022): 16371-16379.

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