MaterialsStudio二维硫化钼边活性研究
毕业论文关键词：金属掺杂二硫化钼；氧气还原反应；催化剂；第一性原理
Abstract Since the appearance of catalysts, the appliance of fuel cell has been greatly improved。 For proton exchange membrane fuel cell (PEMFC), due to its high efficiency as well as environmental friendliness, it has become the most promising power battery。 However, the current PEMFC catalysts were the noble transition metal catalysts, such as Pt, the high price seriously hindered the commercialization of PEMFC。 So, developing the alternative catalysts to replace Pt catalysts is highly desirable for the large-scale commercialization。 At present, there are many non-Pt catalysts, but major possess the inferior activity compared with Pt catalysts under the working condition。 Graphene, a new type of nanomaterials, due to the special single atomic layer structure, it possess the unique physicochemical property and has raised our attention。 By means of the elements doping to achieve its functionalization, the doped graphene has good catalytic ability。 In order to search high quality ORR catalysts, the two-dimensional MoS2 with the same structure as grapheme are doped by different concentrations of Ni。 In this paper, based on the simulation of Materials studio, using the density functional theory calculations, the ORR activity of the functional different MoS2 is studied。 By calculating the adsorption energy of ORR intermediate, we find that as 3Ni atoms full replace Mo sites, the catalyst possesses the suitable adsorption ability, since the adsorption energy of the optimal catalysts cannot be too strong or too weak。 Besides the adsorption energy, the thermodynamic energy barriers of the ORR steps are considered。 At the potential of 1。23V, the aforementioned catalyst has the lowest thermodynamic energy barrier among the others。 That is, the MoS2 shows ORR activity through Ni doping, which is benefit for fuel cell in the future。
Keywords: metal doped MoS2; oxygen reduction reaction; catalysts; first-principle calculation
目录
第一章 绪论 1
1。1 能源概述 1
1。2 新能源概述 2