Adsorption of acetylene on Sn-doped Ni(111) surfaces: a density functional study
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ORIGINAL PAPER
Adsorption of acetylene on Sn-doped Ni(111) surfaces: a density functional study Jing Zhang 1
&
Junyu Yang 1 & Lihong Cheng 2 & Yan Wang 1 & Gang Feng 3
Received: 30 July 2020 / Accepted: 8 October 2020 # Springer-Verlag GmbH Germany, part of Springer Nature 2020
Abstract First-principle density functional theory calculations have been performed to investigate the adsorption of C2H2 on Ni(111) and Sn@Ni(111) at different coverages. At low coverage, the C2H2 molecule is strongly adsorbed on Ni(111) and the dissociation of the H atom is not favorable. Furthermore, the more the H atom dissociated, the more unstable the system is. However, the dissociation structure of C2H+H has the largest adsorption energy on Sn@Ni(111), indicating that the dissociation structure is more stable than molecular adsorbed C2H2. At moderate coverage, there is some repulsive interaction between two C2H2 molecules, inducing the decrease in adsorption energy. On Ni(111), the two C2H2 tend to adsorb separately, however, the dimer C4H4 has the largest adsorption energy on Sn@Ni(111). At high coverage, the trimer derivative benzene has the largest adsorption energy on both Ni(111) and Sn@Ni(111) surfaces. The adsorption energies of the formed benzene are very high on the two systems, even larger than those of three individual adsorbed C2H2. Keywords Acetylene . Adsorption . Nickel . Tin . Density functional theory
Introduction Aromatics are important bulk chemicals in the industry, among which benzene is one of the most fundamental since it is the platform molecule for many derivations, e.g., toluene and xylene [1]. In the petrochemical industry, benzene is usually acquired via the naphtha reforming process [2]. With the growing demand for aromatics in the human society, and the * Jing Zhang [email protected] * Lihong Cheng [email protected] * Gang Feng [email protected] 1
School of Chemical and Biological Engineering, Taiyuan University of Science and Technology, Taiyuan 030021, Shanxi, People’s Republic of China
2
Department of Material Science and Engineering, Jiangxi Science and Technology Normal University, Nanchang 330038, People’s Republic of China
3
Key Laboratory of Jiangxi Province for Environment and Energy Catalysis, Institute of Applied Chemistry, College of Chemistry, Nanchang University, Nanchang 330031, Jiangxi, People’s Republic of China
worsening in the shortage of petrol supply, production of aromatics from coal and natural gas became an imperative alternative choice. C1 chemistry routes have acquired great success in these processes. Firstly, coal and natural gas are gasified and reformed into syngas for the production of methanol, followed by the methanol to aromatics (MTA) process [3, 4] for the production of benzene, toluene, xylene, etc. However, the problem is that the C1 chemistry routes [5] for the conversion of coal and natural gas need many elementary steps to break all chemical bonds of the feed molecules, which are energy consumption processes. In addition, it needs to ov
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