| 氰基和氧改性的g-C3N4吸附氧气的第一性原理研究 |
| |
| 引用本文： | 董婷,韩兴华,陈芳,王艳红,焦纬洲.氰基和氧改性的g-C3N4吸附氧气的第一性原理研究[J].原子与分子物理学报,2019,36(5):777-780. |
| |
| 作者姓名： | 董婷 韩兴华 陈芳 王艳红 焦纬洲 |
| |
| 作者单位： | 中北大学,中北大学,中北大学,中北大学,中北大学 |
| |
| 基金项目： | 国家自然科学基金（U1610104）；山西省青年基金项目（2015021056）；中北大学科学研究基金（110121） |
| |
| 摘 要： | 采用第一性原理密度泛函理论模拟研究了氰基和氧改性的单层石墨相氮化碳（g-C3N4）结构模型、禁带宽度和态密度，以及氧气在其表面上的吸附行为。基于三种结构的态密度，讨论了其与禁带宽度变化的关系。基于氧气在g-C3N4、氰基改性g-C3N4和氧掺杂g-C3N4的吸附能和吸附后O-O键长，系统分析了氧气在其表面上的吸附行为。
|
| 关 键 词： | g-C3N4 氰基 氧掺杂 吸附 密度泛函理论 |
| 收稿时间： | 2019/1/8 0:00:00 |
| 修稿时间： | 2019/2/18 0:00:00 |
First principle study of g-C3N4 decorated with cyano and g-C3N4 doped with oxygen for oxygen adsorption |
| |
| DONG Ting,Han Xing-Hu,Chen Fang,Wang Yan-Hong and Jiao Wei-Zhou.First principle study of g-C3N4 decorated with cyano and g-C3N4 doped with oxygen for oxygen adsorption[J].Journal of Atomic and Molecular Physics,2019,36(5):777-780. |
| |
| Authors: | DONG Ting Han Xing-Hu Chen Fang Wang Yan-Hong and Jiao Wei-Zhou |
| |
| Institution: | North University of China,North University of China,North University of China,North University of China and North University of China |
| |
| Abstract: | The structural models, bandgaps, DOS and PDOS of g-C3N4, g-C3N4 decorated with cyano and g-C3N4 doped with oxygen, as well as the adsorption behavior of oxygen molecules on these catalysts surface have been investigated through first principles density functional theory calculations. The relationships between the DOS and bandgap of g-C3N4, g-C3N4 decorated with cyano and g-C3N4 doped with oxygen were discussed. The adsorption behaviors of oxygen on these catalysts were analyzed systematically based on the adsorption energy and O-O bond length of oxygen. |
| |
| Keywords: | g-C3N4 Cyano Oxygen doping Adsorption Density functional theory |
|
| 点击此处可从《原子与分子物理学报》浏览原始摘要信息 |
| 点击此处可从《原子与分子物理学报》下载免费的PDF全文 |
|
