二维C_(2)N材料在析氢反应中的理论设计  

Theoretical Design of Two Dimensional C_(2)N Materials in Hydrogen Evolution Reaction

作　　者：黄丽琼[1,2] HUANG Li-qiong(Yunnan Open University,Yunnan Kunming 650223;Yunnan National Defense Industry Vocational and Technical College,Yunnan Kunming 650223,China)

机构地区：[1]云南开放大学,云南昆明650223 [2]云南国防工业职业技术学院,云南昆明650223

出　　处：《广州化工》2023年第5期71-73,共3页GuangZhou Chemical Industry

基　　金：云南开放大学科学研究基金项目,项目编号为2021【015】(碳基析氢催化材料的设计及研究)。

摘　　要：H的吸附自由能与析氢反应中的交换电流密度log(i 0)有强关联相互作用,因此密度泛函理论工作采信基于这样的关联相互作用,可以设计和寻找适合析氢反应的材料。密度泛函理论计算可以帮助我们进行快速筛选在电解水过程中的析氢反应表现优秀的催化材料。本文通过计算发现,过渡金属Cu、Ni、Pd锚定在单层C_(2) N上的催化材料,其氢吸附自由能变化ΔG H分别为0.95 eV、0.80 eV、0.71 eV,C_(2) N上负载Ni的材料接近C_(2) N上负载Pd的材料,这使得非贵金属Ni的单原子材料有可能成为取代贵金属的析氢材料。The exchange current density,log(i_(0)),is highly related to the free energy of adsorption between H and adsorbent in the hydrogen evolution reaction,according to the previous studies.On the other hand,the results of theoretical calculation based on density functional theory could well depict the free energy of adsorption.In order to design and search for materials suitable for the hydrogen evolution reaction,the theoretical calculation was adopted to help us to quickly screen the catalytic materials which had good performance in the hydrogen evolution reaction of electrolytic water.The theoretical calculation results illustrated that the hydrogen adsorption free energies of 2-dimensional C_(2) N nano material anchored with transition metals Cu,Ni and Pd on C_(2) N was 0.95 eV,0.80 eV,and 0.71 eV,respectively.In other words,2-dimensional nano sheet of C_(2) N supported with Ni was the promising good catalytic material for the hydrogen evolution reaction.

关 键 词：析氢反应 二维材料 碳氮材料 密度泛函理论 吸附自由能变化 

分 类 号：TQ519[化学工程]