氮气在M-g-C3N4(M=Fe,Co,Ni)表面吸附的第一性原理研究  

First-Principles Study on the Nitrogen Molecule Adsorbed on the M-g-C_3N_4( M = Fe,Co,Ni)

作　　者：吕扬 李强[1] 李晴[1] 宋丽娟[1] 胡绍争[1] LYU Yang;LI Qiang;LI Qing;SONG Li-juan;HU Shao-zheng(School of Chemical Industry and Environment, Liaoning Shihua University, Fushun 113000, China)

机构地区：[1]辽宁石油化工大学,化学化工与环境学院,抚顺113000

出　　处：《人工晶体学报》2018年第12期2476-2481,共6页Journal of Synthetic Crystals

基　　金：辽宁省教育厅(L2014145);辽宁省自然科学基金(201602467).

摘　　要：利用第一性原理密度泛函理论方法计算研究了N_2分子在M-g-C_3N_4(M=Fe,Co,Ni)上的吸附,研究计算了M-g-C_3N_4-N_2(M=Fe,Co、Ni)构型的吸附能、结构参数以及电子性质。结果表明,N_2分子可以吸附在M-g-C_3N_4(M=Fe,Co,Ni)的金属上,并且延长了N≡N叁键键长。根据吸附后电子态密度的分析表明,过渡金属Fe、Co、Ni能很好的活化N_2分子。同时,从差分电荷密度图上可以看出过渡金属Fe、Co、Ni与N_2分子之间发生了电子的转移,电子由过渡金属Fe、Co、Ni转移到N_2分子上。Using the density function theory to investigate the nitrogen molecular adsorb on the M-g-C3N4(M=Fe, Co, Ni), in order to further investigate the interaction between nitrogen molecular and Fe, Co, Ni doping sites, the density function theory were carried out to reach the adsorption, the structure parameters, the electronic properties between nitrogen molecular and M-g-C3N4(M=Fe, Co, Ni). The optimized results indicate that the nitrogen molecule prefers to adsorb on the Fe, Co, Ni doping sites, and the N≡N bond length increased. The density of states of nitrogen molecule adsorb on the M-g-C3N4(M=Fe, Co, Ni) indicates that Fe, Co, Ni can activate the nitrogen molecule.

关 键 词：石墨相氮化碳 密度泛函理论 N2分子吸附 光催化剂 

分 类 号：O647.31[理学—物理化学]