3d过渡金属单原子掺杂石墨烯缺陷电催化还原CO2的第一性原理研究
靳宇翔1(
), 宋二红2(), 朱永福1()
), 宋二红2(), 朱永福1()
First-principles Investigation of Single 3d Transition Metals Doping Graphene Vacancies for CO2 Electroreduction
JIN Yuxiang1(), SONG Erhong2(), ZHU Yongfu1()
), SONG Erhong2(), ZHU Yongfu1()
.
Fig. 1. Analyses for Sc@CDV
(a) Structure of Sc@CDV; (b) Charge density difference of Sc@CDV with an isovalue of 0.005 e/Å3 (positive and negative charges are shown in green and yellow); (c) PDOS diagram of Sc@CDV; (d) AIMD simulations of Sc@CDV (purple: Sc, brown: C); Colorful figures are available on website
