Computational investigation of NH3 adsorption and dehydrogenation on a W-modified Fe(111) surface

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题名:	Computational investigation of NH3 adsorption and dehydrogenation on a W-modified Fe(111) surface
作者:	Hsiao, Ming-Kai Su, Chia-Hao Liu, Ching-Yang Chen, Hui-Lung
贡献者:	化學系
关键词:	GENERALIZED GRADIENT APPROXIMATION DENSITY-FUNCTIONAL THEORY TOTAL-ENERGY CALCULATIONS FUEL-CELL APPLICATIONS AB-INITIO WAVE BASIS-SET AMMONIA DECOMPOSITION DISSOCIATIVE ADSORPTION W(111) SURFACE 1ST-PRINCIPLES
日期:	2015
上传时间:	2016-03-10 15:58:06 (UTC+8)
摘要:	Hydrogen gas will play an important role in the future since it could be a replacement for gasoline, heating oil, natural gas, and other fuels. In previous reports ammonia (NH3), which has a high hydrogen content, provides a promising mode for the transferring and storing of hydrogen for its on-site generation. Therefore, the dehydrogenation of NH3 on a metal surface has been studied widely in the last few decades. In our study, we employed monolayer tungsten metal to modify the Fe(111) surface, denoted as W@Fe(111), and calculated the adsorption and dehydrogenation behaviors of NH3 on W@Fe(111) surface via first-principles calculations based on density functional theory (DFT). The three adsorption sites of the surface, top (T), 3-fold-shallow (S), and 3-fold-deep (D) were considered. The most stable structure of the NHx (x = 0-3) species on the surface of W@ Fe(111) have been predicted. The calculated activation energies for NHx (x = 1-3) dehydrogenations are 19.29 kcal mol(-1) (for H2N-H bond activation), 29.17 kcal mol(-1) (for HN-H bond activation) and 27.94 kcal mol(-1) (for N-H bond activation), and the entire process is exothermic by 33.05 kcal mol(-1). To gain detailed knowledge of the catalytic processes of the NH3 molecule on the W@Fe(111) surface, the physical insights between the adsorbate/substrate interaction and interface morphology were subjected to a detailed electronic analysis.
關聯:	PHYSICAL CHEMISTRY CHEMICAL PHYSICS 卷: 17 期: 45 頁碼: 30598-30605
显示于类别:	[化學系所] 期刊論文

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