Theoretical Investigation of H2 Interactions on ZnO Cluster: DFT Approach
作者： A. Aruna Devi , S. Vidya , P. K. Rai , B. G. Jeyaprakash
DOI: 10.1142/S0219581X17600419
关键词:
摘要: A computational study on adsorption and dissociation mechanisms of H2 molecule ZnO cluster was analysed using Density Functional Theory (DFT) approach in Gaussian 09 software. The stable sites for hydrogen were inferred from the energy bond length. Further investigations such as Mulliken charge, HOMO–LUMO gap intrinsic reaction coordinate (IRC) performed sites. It infers that (ZnO)6 has highest binding 1.851eV (O-site) least −3.865eV (O-site), showing most favorable size both molecule. IRC plot clearly shows mechanism cluster.
harvard.edu
sci-hub.se 参考文章(14)
M.A. Lahmer, The effect of hydrogen adsorption on the properties of undoped and Cu-doped ZnO(101¯0)surfaces: A first-principles study Journal of Physics and Chemistry of Solids. ,vol. 89, pp. 89- 96 ,(2016) , 10.1016/J.JPCS.2015.10.021
M. Kandyla, C. Chatzimanolis-Moustakas, M. Guziewicz, M. Kompitsas, Nanocomposite NiO:Pd hydrogen sensors with sub-ppm detection limit and low operating temperature Materials Letters. ,vol. 119, pp. 51- 55 ,(2014) , 10.1016/J.MATLET.2013.12.104
Andrés R. Botello-Méndez, Florentino López-Urías, Mauricio Terrones, Humberto Terrones, Effect of impurities on the electronic and magnetic properties of zinc oxide nanostructures Chemical Physics Letters. ,vol. 492, pp. 82- 88 ,(2010) , 10.1016/J.CPLETT.2010.04.017
Pragya Agar, Bodh Raj Mehta, Deepak Varandani, Arun K. Prasad, Mohammed Kamruddin, A.K. Tyagi, Sensing response of palladium nanoparticles and thin films to deuterium and hydrogen: Effect of gas atom diffusivity Sensors and Actuators B: Chemical. ,vol. 150, pp. 686- 691 ,(2010) , 10.1016/J.SNB.2010.08.019
Prashant Khatri, Muhammad N. Huda, Application of attractive potential by DFT + U to predict the electronic properties of materials without highly localized bands Computational Materials Science. ,vol. 81, pp. 290- 295 ,(2014) , 10.1016/J.COMMATSCI.2013.08.031
A. Hazra, S. Das, J. Kanungo, C.K. Sarkar, S. Basu, Studies on a resistive gas sensor based on sol–gel grown nanocrystalline p-TiO2 thin film for fast hydrogen detection Sensors and Actuators B-chemical. ,vol. 183, pp. 87- 95 ,(2013) , 10.1016/J.SNB.2013.03.113
N.R. Devi, V. Gayathri, Effect of structural defects on the hydrogen adsorption in promising nanostructures Computational Materials Science. ,vol. 96, pp. 284- 289 ,(2015) , 10.1016/J.COMMATSCI.2014.09.017
Meng Zhao, Man Hon Wong, Jian Xing Huang, Chung Wo Ong, Ultrathin percolated WO3 cluster film and its resistive response to H2 Journal of Alloys and Compounds. ,vol. 612, pp. 163- 169 ,(2014) , 10.1016/J.JALLCOM.2014.05.108
T. Hübert, L. Boon-Brett, G. Black, U. Banach, Hydrogen Sensors - A review Sensors and Actuators B-chemical. ,vol. 157, pp. 329- 352 ,(2011) , 10.1016/J.SNB.2011.04.070
Maurizio Casarin, Chiara Maccato, Andrea Vittadini, A theoretical investigation of the relaxation effects induced on the ZnO(101̄0) surface by the chemisorption of H2 and CO Applied Surface Science. ,vol. 142, pp. 192- 195 ,(1999) , 10.1016/S0169-4332(98)00691-6