CAJ | 학술논문

基于密度泛函理论的第一性原理的计算方法，研究了石墨炔类结构的储锂性能，结果表明，石墨炔类体系是一种理想的储锂材料，锂原子通过向衬底转移电荷而带正电，彼此之间的库仑排斥作用避免了锂原子的团簇化。通过比较石墨一炔到石墨五炔的储锂性能，发现并不是炔键越多其储锂性能就越好，还需考虑炔键的增多对结构稳定性的影响。在保证石墨炔类结构稳定的前提下，石墨二炔和石墨五炔达到LiC3的最大储锂量。
기우밀도범함이론적제일성원리적계산방법，연구료석묵결류결구적저리성능，결과표명，석묵결류체계시일충이상적저리재료，리원자통과향츤저전이전하이대정전，피차지간적고륜배척작용피면료리원자적단족화。통과비교석묵일결도석묵오결적저리성능，발현병불시결건월다기저리성능취월호，환수고필결건적증다대결구은정성적영향。재보증석묵결류결구은정적전제하，석묵이결화석묵오결체도LiC3적최대저리량。
Graphyne, which contains planar sheets equally occupied by sp2 and sp carbon atoms, is a layered carbon allotrope. Since the length of the acetylene chains within graphyne can be variable by adjusting the number of acetylenic linkages (-C≡C-) between carbon hexagons, resulting in a family of graphyne-extended graphynes(i. e. graph-n-ynes). In this work, density functional theory(DFT) calculations were carried out to investigate the adsorption of lithium atoms on extended graphynes monolayers, and the results were compared to extrapolate the potential relationship between lithium storage capacity and the number of acetylenic linkages. The results show that further extending the acetylenic chains might not be helpful in achie-ving higher capacity. The longer acetylene chains result in the lower carbon atom density, as well as the lower stability of the carbon networks, which should be taken into consideration seriously. High-capacity Li storage as LiC3 in graphdiyne and graph-5-yne, was achieved, and the preferred adsorption sites for Li were identified computationally. With high Li storage capacity and structural advantages, these porous carbon materials are expected to be applied in efficient lithium storage.