مشخصات پژوهش

عنوان	Li, Na and K Storage Capacity of a Novel 2D Graphitic Carbon-Nitride Membrane, C9N4:A Computational Approach
نوع پژوهش	مقاله چاپ‌شده در مجلات علمی
کلیدواژه‌ها	C9N4; Li batteries; DFT; storage; diffusion.
چکیده	Density functional theory calculations are used to determine the Li, Na, and K storage capacity of a novel 2D graphitic carbon-nitride membrane, C9N4. Three types of pores are present in C9N4 which are regarded as the favorite sites to adsorb metal atoms. According to the results, this graphene-like porous membrane may be an innovative anode material with a substantial storage capacity of 642 mAh.g-1. Furthermore, this theoretical investigation reveals that Li can easily diffuse between bulk C9N4 layers with an energy barrier of 0.16 eV.
پژوهشگران	جابر جهانبین (نفر سوم)، مهدی اسرافیلی دیزجی (نفر دوم)، صفا حیدری (نفر اول)