Decomposition of ammonia on ZrB2(0001)

Walkosz, Weronika; Manandhar, Kedar; Trenary, Michael; Zapol, Peter

doi:10.1016/j.cplett.2019.136984

Decomposition of ammonia on ZrB₂(0001)

Journal Article · Thu Nov 28 00:00:00 EST 2019 · Chemical Physics Letters

DOI:https://doi.org/10.1016/j.cplett.2019.136984· OSTI ID:1595942

Walkosz, Weronika ^[1]; Manandhar, Kedar ^[2]; ^[2]; Zapol, Peter ^[3]

Argonne National Lab. (ANL), Argonne, IL (United States); Lake Forest College, Lake Forest, IL (United States)
Univ. of Illinois, Chicago, IL (United States)
Argonne National Lab. (ANL), Argonne, IL (United States)

Zirconium diboride has been recently identified as a promising substrate for the growth of Group-III nitride semiconductors using reactive vapors that include ammonia as the nitrogen source. Adsorption energies and dissociation pathways of NH₃ on the (0001) surface of ZrB₂ were investigated using density functional theory calculations. Here, our results indicate that NH₃ readily adsorbs onto the ZrB₂ surface terminated with Zr and decomposes to atomic N and H with relatively small activation barriers. The resulting atomic species are found to be mobile with the computed diffusion barriers between 0.11 and 0.78 eV.

View Accepted Manuscript (DOE)

Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: National Science Foundation (NSF); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1595942

Alternate ID(s):: OSTI ID: 1579267

Journal Information:: Chemical Physics Letters, Journal Name: Chemical Physics Letters Journal Issue: C Vol. 739; ISSN 0009-2614

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
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Decomposition of ammonia on ZrB2(0001)

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Decomposition of ammonia on ZrB₂(0001)