高等学校化学学报2021，Vol.42Issue(2)：624-632,9.DOI:10.7503/cjcu20200332
高效催化氧还原及氧析出反应的掺杂石墨炔的设计与理论计算
Design and Theoretical Calculation of Heteroatoms Doped Graphdiyne Towards Efficiently Catalyzing Oxygen Reduction and Evolution Reactions
摘要
Abstract
In the process of clean and renewable energy conversion,oxygen reduction reaction and oxygen evolution reaction demand highly efficient electrocatalysts to overcome their kinetic bottlenecks . Herein,a series of metal-free graphdiyne doped with heteroatoms was designed for promoting these key chemical reac?tions. To evaluate electrocatalytic performance,the reaction pathways and free energies were investigated sys?tematically with the density functional theory(DFT). The calculations indicated that the dopants can optimize the adsorption of intermediates,lowering the overpotential of the reactions. Particularly,an intrinsic descriptor was identified to correlate the catalytic properties with catalyst structures ,from which rapid screening could be made for the development of new catalysts. The results may provide guidance for the construction of carbon-based catalysts in clean energy technologies(such as fuel cells,metal-air batteries,electrolyzing water and so on).关键词
氧还原反应/氧析出反应/杂原子掺杂石墨二炔/描述符/密度泛函理论Key words
Oxygen reduction reaction/Oxygen evolution reaction/Heteroatoms doping graphdiyne/Descrip⁃tor/Density functional theory分类
化学化工引用本文复制引用
马骏,钟洋,张珊珊,黄仪珺,张利鹏,李亚平,孙晓明,夏振海..高效催化氧还原及氧析出反应的掺杂石墨炔的设计与理论计算[J].高等学校化学学报,2021,42(2):624-632,9.基金项目
国家自然科学基金(批准号:21675007, 21676015, 21520102002, 91622116, 51973174)、国家重点研发计划项目(批准号:2018YFB1502401, 2018YFA0702002, 2017YFA0206500)和牛顿学者高级基金(批准号:NAF\R1\191294)资助.This work is supported by the National Natural Science Foundation of China(Nos.21675007,21676015, 21520102002, 91622116, 51973174), the National Key Research and Development Project, China (Nos.2018YFB1502401,2018YFA0702002,2017YFA0206500)and the Royal Society and the Newton Fund Through the Newton Advanced Fellowship Award(No. NAF\R1\191294). （批准号:21675007, 21676015, 21520102002, 91622116, 51973174）
