电负性
吸附
价(化学)
催化作用
苯
乙炔
金属
碳氢化合物
纳米材料
结合能
物理化学
合金
过渡金属
分子
碳化
化学
化学工程
碳纤维
材料科学
纳米技术
有机化学
冶金
复合材料
原子物理学
工程类
物理
复合数
作者
Rong Chen,Fu Liu,Yuchao Tang,Yanjie Liu,Ziqiang Dong,Zhen‐Yan Deng,Xinluo Zhao,Yi Liu
标识
DOI:10.1016/j.apsusc.2022.152762
摘要
To understand the effects of H of hydrocarbon precursors and alloying elements of catalysts on the initial growth of carbon nanomaterials, this work combined first-principles (FP) calculation and machine learning (ML) methods to study the adsorption of complete hydrocarbon molecules on various alloy surfaces. Specifically, we calculated the energetics and geometries of the adsorption of acetylene (C2H2) molecules on the pristine Ni, Co, and Fe metal and a benzene molecule on Ni-X [X = thirty 3d, 4d, and 5d transition metal (TM) elements] alloy surfaces. The results suggest that benzene has larger adsorption energies on Ni-X (X = Y, Cd, Sc, Lu, Ag, Ti, Hg, Pd, Zn, V, Cu, and Au) than that on the pristine Ni surface. Furthermore, the ML models were constructed using the surface "Center-Environment" (SCE) features to predict the FP results. The ML models suggest that the features critical to adsorption energies include the size, electronegativity, and valence of the doping element. We proposed an "add and dehydrogenate" mechanism underlying the initial growth of nanocarbon with hydrocarbon precursors. These results provide a theoretical basis in the design of alloy catalysts including in-plane single atom catalysts.
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