Small hydrocarbon adsorbates on SnO2(110) surfaces: Density functional theory study

Thermal desorption of molecular oxygen from SnO 2 (110) surface: Insights from first-principles calculations

“…The similar downshift of the occupied π g ┴ and π g ‖ orbital levels induced by the surface contraction reflects stabilization of the adsorbate due to stronger ionic bonding with surface [45]. The coupling of π g ‖ LUMO with Sn 5s-orbitals constituting the E C upon surface expansion indicates, that in abundance of the surface free carriers, the desorption of O 2 molecule can be additionally stimulated by capturing of an extra electron on its antibonding π g ‖ orbital.…”

“…The stabilization of neutral oxygen species is endothermic. For this reason, most of the theoretical calculations that deal with the interaction SnO 2 Á Á Á O 2 have been performed for the reduced (110) surface with bridging (O br ) oxygen vacancies [2][3][4][5][6]. It is generally accepted that O 2 adsorbs at O br vacancy sites and acquires negative charge donated by such surface defects.…”

Physisorption of benzene on a tin dioxide surface: van der Waals interaction

“…Therefore, it is the most stable and suitable for applications but also for computational analysis. 9,10,14,15,[29][30][31] We have chosen the two ideal surfaces with the (110) termination for our study, the stoichiometric and the reduced ones. The stoichiometric surface forms under oxygen-rich conditions.…”

“…1,2 Therefore, the nature and detailed understanding of the adsorption becomes important, explaining such interface properties as molecular orientation, 3,4 orbital energy alignment, 4,5 and charge carrier injection through the interface. [6][7][8] For the reasons above, we have recently studied adsorption of small hydrocarbon molecules 9 and benzene 10 on the tindioxide SnO 2 (110) surface. Tin dioxide as a substrate is a multifunctional material and it shows many unique optical and electrical properties, making it good for chemical sensors, transparent conducting electrodes, and various nanodevices.…”

Density Functional Study of Benzoic Acid Derivatives Modified SnO2 (110) Surface

“…That is used for various fields, such as, gas sensors, solar cells, and catalysts and so on [10]. The surface of (110) rutile tin dioxide (SnO 2 ) is the most stable [11] and was studied by various models and DFT methods [1][2][3][4][5][6][8][9][10][12][13][14][15]. In the application of electronic devices, tin dioxide can be modified by the treatment of the self assembled monolayer (SAM) [16,17] and the work function of the surface can be tuned by this modification.…”