First Principles Calculations Study of Lithium-Montmorillonite for Humidity Sensor Application
Abstract
In this study, we performed calculations on the water molecule adsorbed on lithium montmorillonite using first principles-calculation by means of electronic-structure calculation, with emphasis on approaches based on Density Functional Theory (DFT). The mechanism of water molecule adsorption on the surface of lithium-montmorillonite was investigated from the electronic structure point of view to seek the possibility of using montmorillonite as humidity sensor. The effects of the Van der Waals force to the electronic properties of water molecule on the surface of montmorillonite was also considered and obtained that the structure is more stable energetically. The interaction of water molecule with surface of montmorillonite yields the rotation of the hydrogen atoms of water molecule due to the occurrence of repulsive interaction between two positive ions of hydrogen of water molecule and lithium. From the calculations, lithium-montmorillonite can be considered as a good material for humidity sensor application since there is an electrical change observed even though it is a relatively small that is 0.657 eV.
References
[1] Y. Sakai, Y. Sadaoka, and M. Matsuguchi, Humidity Sensors Based on Polymer Thin Films, Sens Actuators B Chem, 35-36, 85–90, (1996).
[2] X. Li, X. Chen, Y. Yao, N. Li, X. Chen, and X. Bi, Multi-Walled Carbon Nanotubes/Graphene Oxide Composite for Humidity Sensing, IEEE Sens J, 13, 4749–4756, (2013).
[3] K.-S. Chou, Tzy-Kuang Lee, Feng-Jiin Liu, Sensing Mechanism of A Porous Ceramic As Humidity Sensor, Sens Actuators B Chem, 56, 106–111, (1999).
[4] K. P. Biju and M. K. Jain, Sol-Gel Derived TiO2:ZrO2 Multilayer Thin Films for Humidity Sensing Application, Sens Actuators B Chem, 128, 407–413, (2008).
[5] Pi-Guey Su, Ching-Yin Chen, Humidity Sensing and Electrical Properties of Na- and K-montmorillonite, Sens Actuators B Chem, 129, 380–385, (2008).
[6] J. Mering, On The Hydration of Montmorillonite, Transactions of the Faraday Society, 42, B205–B219, (1946).
[7] C. Kato, K. Kuroda, and K. Hasegawa, Electrical Conductivity of A MontmorilloniteOrganic Complex, Clay Miner, 14, 13–20, (1979).
[8] G. Kresse and J. Furthmuller, Efficiency of Ab Initio Total Energy Calculations for Metals and Semiconductors using A Plane-wave Basis Set, Comput Mater Sci, 6, 15– 50, (1996).
[9] G. Kresse and J. Furthmüller, Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set, Phys Rev B Condens Matter, 54, 11169– 11186, (1996).
[10] J. P. Perdew, K. Burke, and M. Ernzerhof, Generalized Gradient Approximation Made Simple, Phys Rev Lett, 77, 3865–3868, (1996).
[11] S. Grimme, Semiempirical GGA-type density functional constructed with a longrange dispersion correction, J Comput Chem, 27, 1787–1799, (2006).
[12] T. DK. Wungu, F. Rusydi, H. K. Dipojono, and H. Kasai, A Density Functional Theory Study on the Origin of Lithium-Montmorillonite’s Conductivity at Low Water Content: A first investigation, Solid State Commun, 152, 1862–1866, (2012).
[13] T. D. K. Wungu, S. M. Aspera, M. Y. David, H. K. Dipojono, H. Nakanishi, and H. Kasai, Absorption of lithium in montmorillonite: a density functional theory (DFT) study, J Nanosci Nanotechnol, 11, 2793–2801, (2011).