First Principles Study of Steam Carbon Reaction on 纬-Fe(111) Surface

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• 作者：Qingfan Zhang ; Bo Han ; Kevin Heier ; Jimmy X. Li ; John Hoffman ; Minfa Lin ; Agnes Derecskei-Kovacs ; Hansong Cheng
• 刊名：Journal of Physical Chemistry C
• 出版年：2011
• 出版时间：June 23, 2011
• 年：2011
• 卷：115
• 期：24
• 页码：12068-12076
• 全文大小：1026K
• 年卷期：v.115,no.24(June 23, 2011)
• ISSN：1932-7455

文摘

We present a first principles study using periodic density functional theory on steam carbon reaction on 纬-Fe(111) surface. The steam carbon reaction is a highly corrosive process at high temperature, known as metal dusting, which leads to catastrophic failure of chemical handling equipments in many industrial processes. The 纬-Fe phase is one of the main components of equipment materials. By performing minimum energy pathway calculations to determine the thermochemical energies and activation barriers, we systematically carried out detailed analyses on the reaction mechanisms of the elementary processes that ultimately result in carbon deposition on the surface. It was concluded that the steam carbon reaction on the 纬-Fe(111) surface is dominated by surface reactions between the adsorbed CO and H adatoms. Our results suggest that to reduce metal dusting attack, controlling d鈫捪€* back-donation and limiting H mobility on the surface are important.