화학공학소재연구정보센터
Applied Surface Science, Vol.404, 154-161, 2017
Diaphite, a new type of surface with mixed sp(2)-sp(3) hybridization for adsorption and functionalization
We theoretically study a new carbon phase with mixed esp(2)-sp(3) bond hybridization called diaphite. Using ab initio calculations and the adaptive intermolecular reactive bond order (AIREBO) potential approach, we show that the surface of this structure exhibits enhanced adsorption capabilities. Specifically, using hydrogen as a test adsorbate, we calculate that the chemical binding energy, depending on the configuration of hydrogen atoms, varies from 2.08 to 2.9 eV. Furthermore, the adsorption sites form a regular matrix; thus, we postulate that this new stable carbon phase may be a universal matrix for functionalization. (C) 2017 Elsevier B.V. All rights reserved.