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Screening of active center and reactivity descriptor in acetylene hydrochlorination on metal-free doped carbon catalysts from first principle calculations
Ali, Sajjad; Qiu, YiYang; Lian, Zan; Olanrele, Samson; Lan, GuoJun; Li, Ying; Su, Dang Sheng; Li, Bo
2019-06-01
Source PublicationAPPLIED SURFACE SCIENCE
ISSN0169-4332
Volume478Pages:574-580
AbstractIn this work, first principle DFT calculations are carried out to identify the active center and reveal the reaction pathway on nitrogen and boron doped carbon catalysts in acetylene hydrochlorination. Various different dopant configurations including pyridine, graphitic, and pyrrolic are explored and compared. The different geometries of dopants give the distinct electronic structure, which indicate that pyridine configuration with three dopants around a vacancy, have more states around Fermi level. The adsorption of acetylene (C2H2) is predicted to be the first step of the reaction as it has much bigger binding energy than another reactant, HCl. Boron and nitrogen doping exhibit opposite effect on the charge transfer between adsorbed C2H2 and the catalyst. The curvature of tube also influences acetylene adsorption and the binding energy decreases with increasing tube diameter. Moreover, the detailed reaction pathway is revealed from the calculations. A balanced activity for C2H2 adsorption and HCl activation is required to improve catalytic performance and too strong binding of C2H2 hinders the followed steps on the pathway and cause large barrier. This work clarify the confusions facing by the metal-free doped carbon catalyst and lay out solid base for the future improvements in acetylene hydrochlorination.
KeywordMetal free catalyst Dopants Acetylene hydrochlorination Density functional theory
Indexed BySCI
Language英语
WOS IDWOS:000461150400069
PublisherELSEVIER SCIENCE BV
Citation statistics
Cited Times:8[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/81069
Collection中国科学院金属研究所
Recommended Citation
GB/T 7714
Ali, Sajjad,Qiu, YiYang,Lian, Zan,et al. Screening of active center and reactivity descriptor in acetylene hydrochlorination on metal-free doped carbon catalysts from first principle calculations[J]. APPLIED SURFACE SCIENCE,2019,478:574-580.
APA Ali, Sajjad.,Qiu, YiYang.,Lian, Zan.,Olanrele, Samson.,Lan, GuoJun.,...&Li, Bo.(2019).Screening of active center and reactivity descriptor in acetylene hydrochlorination on metal-free doped carbon catalysts from first principle calculations.APPLIED SURFACE SCIENCE,478,574-580.
MLA Ali, Sajjad,et al."Screening of active center and reactivity descriptor in acetylene hydrochlorination on metal-free doped carbon catalysts from first principle calculations".APPLIED SURFACE SCIENCE 478(2019):574-580.
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