Shkatulov Alexandr, Becit Bahanur, Zahn Dirk
Department of Applied Physics, Eindhoven University of Technology, De Rondom 70, Eindhoven 5612 AP, The Netherlands.
Computer Chemistry Centre (CCC), Friedrich-Alexander-Universität Erlangen-Nürnberg, Nägelsbachstraße 25, Erlangen 91052, Germany.
ACS Omega. 2022 May 2;7(19):16371-16379. doi: 10.1021/acsomega.2c00095. eCollection 2022 May 17.
We explore the role of molten nitrate interfaces on MgO surface treatment for improving the reversibility of thermochemical energy storage via sorption and desorption of water or CO. Our molecular dynamics simulations focus on melts of LiNO, NaNO, KNO, and the triple eutectic mixture LiNaKNO on the surface of MgO to provide atomic scale details of adsorbed layers and to rationalize interface energies. On this basis, a thermodynamic model is elaborated to characterize the effect of nitrate melts on the dehydration of Mg(OH) and to quantitatively explain the difference in dehydration temperatures of intact and LiNO-doped Mg(OH).
我们探究了熔融硝酸盐界面在氧化镁表面处理中所起的作用，该处理旨在通过水或一氧化碳的吸附与解吸来提高热化学储能的可逆性。我们的分子动力学模拟聚焦于氧化镁表面的硝酸锂、硝酸钠、硝酸钾熔体以及三元共晶混合物LiNaKNO，以提供吸附层的原子尺度细节并阐明界面能。在此基础上，构建了一个热力学模型，用以表征硝酸盐熔体对氢氧化镁脱水的影响，并定量解释完整的氢氧化镁与掺杂硝酸锂的氢氧化镁脱水温度的差异。
