“…We use ZnO(100) as the surface model for studying this interaction. The (100) surface is chosen because this is one of the most stable surface facet of ZnO and the main surface facet of ZnO sensor with nanorod and nanowire morphologies (Acharyya & Bhattacharyya, 2015;Diebold, Koplitz, & Dulub, 2004;Huang & Wan, 2009;Kaneti, Yue, Jiang, & Yu, 2013;Mirzaei et al, 2018;Spencer, Wong, & Yarovsky, 2012;Wang et al, 2013;Yuliarto et al, 2017;Zhu, Xie, Wang, Huang, & Hu, 2004). The results from this study will contribute to a deeper understanding about the fundamental interaction of ZnO surface with large size molecules like BTEX and its implications on the involved sensing mechanism.…”