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首页> 外文期刊>Catalysis science & technology >CO activation and methanation mechanism on hexagonal close-packed Co catalysts: effect of functionals, carbon deposition and surface structure
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CO activation and methanation mechanism on hexagonal close-packed Co catalysts: effect of functionals, carbon deposition and surface structure

机译：激活和甲烷化机制六角拥挤不堪的公司催化剂:效果泛,碳沉积和表面结构

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摘要

CO methanation is an industrially important reaction for the removal of trace amounts of CO from the hydrogen feed for ammonia production and in proton exchange membrane fuel cells. Although the H-assisted CO dissociation mechanism has been extensively elucidated, discrepancies exist in determining through which C-1-oxygenate intermediates the C-O bonds are broken. Using density functional theory calculations and microkinetic studies, we show that theoretical studies can reach agreement in C-O bond scission via the CHO intermediate on Co(0001) at a low coverage regime, and this mainly controls the CO methanation rate. This mechanism is independent of the functionals considered and the presence of graphitic carbon, and likely also pertains to other Co surface structures, including some open facets and step sites. The work provides fundamental insights into the mechanistic discrepancies relating to CO activation and methanation on hexagonal close-packed Co catalysts, which can potentially be used to design improved CO hydrogenation catalysts.
机译：甲烷化是一个工业重要反应的去除微量的有限公司从氢氨生产饲料在质子交换膜燃料电池。H-assisted有限公司分离机制广泛的阐明,差异存在确定通过C-1-oxygenate中间体切断债券都折断了。密度泛函理论计算和microkinetic研究中,我们表明,理论研究可以在切断键断开达成协议通过曹股份(0001)以较低的中间保险制度,这主要是控制有限公司甲烷化率。的泛函,认为,的存在石墨碳,也有可能属于其他公司表面结构,包括一些开放网站方面和步骤。机械的基本见解有关公司激活和差异甲烷化在六角拥挤不堪的有限公司催化剂,它可以被用来设计改进CO加氢催化剂。

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