First-Principles Insights into Ammonia Decomposition Catalyzed by Ru Clusters Anchored on Carbon Nanotubes: Size Dependence and Interfacial Effects

Zhou, Shulan; Lin, Sen; Guo, Hua

doi:10.1021/acs.jpcc.8b01965

Title: First-Principles Insights into Ammonia Decomposition Catalyzed by Ru Clusters Anchored on Carbon Nanotubes: Size Dependence and Interfacial Effects

Journal Article · Thu Apr 05 00:00:00 EDT 2018 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.8b01965· OSTI ID:1543646

Zhou, Shulan ^[1];

^[2];

^[3]

Univ. of New Mexico, Albuquerque, NM (United States); Jingdezhen Ceramic Inst., Jiangxi (China)
Univ. of New Mexico, Albuquerque, NM (United States); Fuzhou Univ., Fujian (China)
Univ. of New Mexico, Albuquerque, NM (United States)

Ammonia decomposition catalyzed by Ru nanoparticles supported on carbon nanotubes offers an efficient way for CO_x-free hydrogen generation. To understand the catalytic mechanism, the two most important elementary steps of ammonia decomposition, namely the initial cleavage of the NH₂–H bond and the nitrogen recombination, have been studied using density functional theory on a carbon nanotube deposited with Ru_x (x = 1, 2, 6, and 13) clusters. The results indicate the reaction steps are catalyzed at Ru sites with barriers significantly lower than those on Ru(0001), but the barriers have a strong dependence on the size of the cluster. Finally, it is also found that Ru sites at the interface with the carbon nanotube are more active, showing a strong interfacial effect due apparently to facile charge transfer from the carbon nanotube to interfacial metal atoms.

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Research Organization:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE

OSTI ID:: 1543646

Journal Information:: Journal of Physical Chemistry. C, Vol. 122, Issue 16; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 20 works

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