团簇Co3NiB催化析氢活性研究
The Study on the Catalytic Properties of Cluster Co3NiB in the Hydrogen Evolution Reaction

为深入探究非晶态合金Co-Ni-B 3元体系的催化活性,基于密度泛函理论在B3LYP/Lanl2dz水平下对团簇Co3NiB的初始构型进行全参数优化,依据前线轨道理论对团簇计算所得优化构型的催化析氢反应机理进行研究,并通过分析各优化构型的03前线轨道图和前线轨道能级差探究出团簇在催化水解析氢时的反应活性,从而确定团簇Co3NiB催化析氢活性最好的结构模型.研究结果表明:构型3(3)与3(1)不仅在与水分子反应吸附氢原子
In order to investigate the catalytic properties of amorphous Co-Ni-B alloy system,based on density functional theory,the initial configurations of cluster Co3NiB are optimized at B3LYP/Lanl2dz level.Based on the frontier orbital theory,the catalytic hydrogen evolution mechanism of the optimized configurations are studied.The reaction activity of cluster Co3NiB in catalytic hydrogen evolution is explored by analyzing the frontier orbital diagram and the energy level difference of the frontier orbital of the optimized configurations,and the best structure model of cluster Co3NiB catalytic hydrogen evolution activity is determined.The results show that configurations 3(3) and 3(1) not only exhibit good catalytic effect in the process of adsorbing hydrogen atoms by reacting with water molecules,but also show good catalytic ability in the process of desorption when compared with other configurations,so configurations 3(3) and 3(1) are the best structural models of cluster Co3NiB to catalyse the hydrogen evolution reaction