碳纳米锥吸附Na的第一性原理计算.

In this paper, first-principles calculations combined with ab initio molecular dynamics methods were used to study the stability of carbon nanocones (CNC), B- and N-doped carbon nanocones (B-CNC and N-CNC). Both B-CNC and N-CNC can exist stably. On this basis, the adsorption behaviors of Na atoms on CNC, B-CNC and N-CNC are studied respectively. The results show that: 1) Na atoms in the center of CNC five-membered carbon ring The adsorption at the top position is the strongest with an adsorption energy of -2.52 eV. The energy gap (Eg) of CNC is 1.96 eV. 2) After B and N doping CNC, the conductivity of both B-CNC and N-CNC is significantly enhanced. 3 ) Compared with CNC, the adsorption of Na atoms on B-CNC is enhanced, while the adsorption on N-CNC is significantly weakened. This indicates that B-CNC is promising as an anode material for Na-ion batteries. It provides theoretical guidance for the research of Na-ion batteries with anode materials. [ABSTRACT FROM AUTHOR]