First-principles calculations of ammonia decomposition on Ni(110) surface

Article ID	Journal	Published Year	Pages	File Type
5423450	Surface Science	2012	5 Pages	PDF

Abstract

âº The barrier of the associative desorption of N is higher than those of NHx (xÂ =Â 1-3) dehydrogenation. âº At 350Â K, the associative desorption of N is the rate determining step. âº Ni(110) is more active for NH3 decomposition than Ni(111) and Ni(211). âº NH3 decomposition over Ni-based catalysts shows a remarkable structure-sensitivity.

Keywords

Ammonia decomposition Kinetic analysis Structure sensitivity Density functional theory Ni catalysts

Related Topics

Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry

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First-principles calculations of ammonia decomposition on Ni(110) surface

Authors

Xuezhi Duan, Gang Qian, Chen Fan, Yian Zhu, Xinggui Zhou, De Chen, Weikang Yuan,