Enabling Enhanced Lithium Ion Storage Performance of Graphdiyne by Doping with Group-15 Elements: A First-Principles Study
نویسندگان
چکیده
منابع مشابه
Implications of boron doping on electrocatalytic activities of graphyne and graphdiyne families: a first principles study.
Dispersive force corrected density functional theory is used to map the oxygen reduction reaction (ORR) kinetics of six kinds of graphyne (Gy) and graphdiyne (Gdy) systems (namely αGy, βGy, γGy, δGy, 6,6,12Gy, RGy and Gdy) with substitutional boron (B) atom doping. To this end, the most favorable sites for B doping of each structures are determined by comparing their formation energies and then...
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ژورنال
عنوان ژورنال: ACS Omega
سال: 2021
ISSN: 2470-1343,2470-1343
DOI: 10.1021/acsomega.0c05135