Yang Yang, Cui Juan, Li Lei, Lu Hao, Li D Y, Yan M F
National Key Laboratory for Precision Hot Processing of Metals, School of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150001, P. R. China.
Phys Chem Chem Phys. 2017 Dec 13;19(48):32341-32348. doi: 10.1039/c7cp06598a.
We studied the adsorption of carbon on (100), (010) and (001) surfaces of alloyed cementite (FeMC with M = Cr, Mn, Mo, Ni and V), in comparison with that of cementite (FeC), to predict the catalytic effect of the element-doped cementite on diamond-like carbon (DLC) growth through first-principles analysis. The adsorption of carbon on the alloyed cementite surface is related to its surface stability. The more stable a surface, the weaker its adsorption capability. Mn, Mo, Cr or V alloyed cementite have a higher adsorption energy than unalloyed cementite. A correlation has also been found between the adsorption and the transferred charge based on Bader charge analysis. Among all the types of doped cementite under study, FeNiC possesses the strongest catalytic activity for DLC growth based on the formation energy of diamond carbon. Doping cementite with the appropriate elements provides a promising means to improve the catalytic activity of FeC for effective DLC growth.
我们研究了碳在合金渗碳体（FeMC，其中M = Cr、Mn、Mo、Ni和V）的(100)、(010)和(001)表面上的吸附情况，并与渗碳体（FeC）的吸附情况进行了比较，以通过第一性原理分析预测元素掺杂渗碳体对类金刚石碳（DLC）生长的催化作用。碳在合金渗碳体表面的吸附与其表面稳定性有关。表面越稳定，其吸附能力越弱。Mn、Mo、Cr或V合金化的渗碳体比未合金化的渗碳体具有更高的吸附能。基于巴德电荷分析，还发现了吸附与转移电荷之间的相关性。在所研究的所有类型的掺杂渗碳体中，基于金刚石碳的形成能，FeNiC对DLC生长具有最强的催化活性。用适当的元素掺杂渗碳体为提高FeC对有效DLC生长的催化活性提供了一种有前景的方法。
