Decomposition of ammonia on ZrB2(0001)

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

doi:10.1016/j.cplett.2019.136984

Title: 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.

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

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

Grant/Contract Number:: AC02-06CH11357; CHE-1800236

OSTI ID:: 1595942

Alternate ID(s):: OSTI ID: 1579267

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

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 3 works

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References (42)

Zirconium Diboride (0001) as an Electrically Conductive Lattice-Matched Substrate for Gallium Nitride Kinoshita, Hiroyuki; Otani, Shigeki; Kamiyama, Satoshi Japanese Journal of Applied Physics, Vol. 40, Issue Part 2, No. 12A https://doi.org/10.1143/JJAP.40.L1280	journal	December 2001
Characteristics of GaN/ZrB ₂ Heterointerfaces Prepared by Pulsed Laser Deposition Kawaguchi, Yuji; Kobayashi, Atsushi; Ohta, Jitsuo Japanese Journal of Applied Physics, Vol. 45, Issue 9A https://doi.org/10.1143/JJAP.45.6893	journal	September 2006
Heteroepitaxial growth of group-III nitrides on lattice-matched metal boride ZrB2 (0001) by molecular beam epitaxy Suda, J.; Matsunami, H. Journal of Crystal Growth, Vol. 237-239 https://doi.org/10.1016/S0022-0248(01)02065-6	journal	April 2002
Growth of GaN on ZrB2 substrate by metal-organic vapor phase epitaxy Tomida, Yoshihito; Nitta, Shugo; Kamiyama, Satoshi Applied Surface Science, Vol. 216, Issue 1-4 https://doi.org/10.1016/S0169-4332(03)00466-5	journal	June 2003
The electronic structure and chemical stability of the AlB ₂ -type transition-metal diborides Wang, Xiao-Bing; Tian, De-Cheng; Wang, Li-Long Journal of Physics: Condensed Matter, Vol. 6, Issue 46 https://doi.org/10.1088/0953-8984/6/46/034	journal	November 1994
Refractory Diborides of Zirconium and Hafnium Fahrenholtz, William G.; Hilmas, Gregory E.; Talmy, Inna G. Journal of the American Ceramic Society, Vol. 90, Issue 5 https://doi.org/10.1111/j.1551-2916.2007.01583.x	journal	May 2007
Electronic structure, bonding, and ground-state properties of AlB_{2}-type transition-metal diborides Vajeeston, P.; Ravindran, P.; Ravi, C. Physical Review B, Vol. 63, Issue 4 https://doi.org/10.1103/PhysRevB.63.045115	journal	January 2001
Pressure effects on elastic and thermodynamic properties of ZrB2 Fu, Hongzhi; Lu, Ying; Liu, Wenfang Journal of Materials Science, Vol. 44, Issue 20 https://doi.org/10.1007/s10853-009-3791-2	journal	August 2009
Comparative study of the core level photoemission of the ZrB2 and ZrB12 Huerta, L.; Durán, A.; Falconi, R. Physica C: Superconductivity, Vol. 470, Issue 9-10 https://doi.org/10.1016/j.physc.2010.03.010	journal	May 2010
First-Principles Prediction on the High-Pressure Structures of Transition Metal Diborides (TMB ₂ , TM = Sc, Ti, Y, Zr) Zhang, Meiguang; Wang, Hui; Wang, Hongbo Inorganic Chemistry, Vol. 49, Issue 15 https://doi.org/10.1021/ic100214v	journal	August 2010
Crystal structure and elastic properties of ZrB compared with ZrB2: A first-principles study Li, Hui; Zhang, Litong; Zeng, Qingfeng Computational Materials Science, Vol. 49, Issue 4 https://doi.org/10.1016/j.commatsci.2010.06.027	journal	October 2010
Atomic Scale Modeling of Point Defects in Zirconium Diboride: Point Defects in Zirconium Diboride Middleburgh, Simon C.; Parfitt, David C.; Blair, Paul R. Journal of the American Ceramic Society, Vol. 94, Issue 7 https://doi.org/10.1111/j.1551-2916.2010.04360.x	journal	March 2011
Electronic structure and elastic properties of TiB2 and ZrB2 Kumar, R.; Mishra, M. C.; Sharma, B. K. Computational Materials Science, Vol. 61 https://doi.org/10.1016/j.commatsci.2012.03.055	journal	August 2012
Lattice thermal conductivity of ultra high temperature ceramics ZrB ₂ and HfB ₂ from atomistic simulations Lawson, John W.; Daw, Murray S.; Bauschlicher, Charles W. Journal of Applied Physics, Vol. 110, Issue 8 https://doi.org/10.1063/1.3647754	journal	October 2011
Temperature dependence of thermal expansion and elastic constants of single crystals of ZrB2 and the suitability of ZrB2 as a substrate for GaN film Okamoto, Norihiko L.; Kusakari, Misato; Tanaka, Katsushi Journal of Applied Physics, Vol. 93, Issue 1 https://doi.org/10.1063/1.1525404	journal	January 2003
Elasticity, hardness, and thermal properties of ZrB n ( n =1, 2, 12) Chen, Zhi-Qian; Peng, Yu-Si; Hu, Meng Ceramics International, Vol. 42, Issue 6 https://doi.org/10.1016/j.ceramint.2015.12.175	journal	May 2016
Mechanics, Lattice Dynamics, and Chemical Bonding in ZrB₂ and ZrB₁₂ from First-Principles Calculations Wang, Bao-Tian; Zhang, Wenxue; Li, Wei-Dong Science of Advanced Materials, Vol. 5, Issue 12 https://doi.org/10.1166/sam.2013.1657	journal	December 2013
Structure and bonding features of ZrB2(0001) surface Zhang, Xinghong; Luo, Xiaoguang; Li, Jinping Computational Materials Science, Vol. 46, Issue 1 https://doi.org/10.1016/j.commatsci.2009.01.023	journal	July 2009
Initial oxidation of ZrB2(0 0 0 1) from first-principles calculations Cheng, Chunyu; Li, Hejun; Fu, Qiangang Computational Materials Science, Vol. 153 https://doi.org/10.1016/j.commatsci.2018.07.005	journal	October 2018
A Theoretical Investigation on the Anisotropic Surface Stability and Oxygen Adsorption Behavior of ZrB ₂ Sun, Wei; Liu, Jiachen; Xiang, Huimin Journal of the American Ceramic Society, Vol. 99, Issue 12 https://doi.org/10.1111/jace.14441	journal	August 2016
Characterization of ZrB2(0001) surface prepared by ex situ HF solution treatment toward applications as a substrate for GaN growth Armitage, R.; Suda, J.; Kimoto, T. Surface Science, Vol. 600, Issue 7 https://doi.org/10.1016/j.susc.2006.01.032	journal	April 2006
Surface phonon dispersion of ${ZrB}_{2} (0001)$ and ${NbB}_{2} (0001)$ Aizawa, Takashi; Hayami, Wataru; Otani, Shigeki Physical Review B, Vol. 65, Issue 2 https://doi.org/10.1103/PhysRevB.65.024303	journal	December 2001
Adsorption of H2, 2H2, O2, and CO on ZrB2(0001) Aizawa, Takashi; Hayami, Wataru; Otani, Shigeki The Journal of Chemical Physics, Vol. 117, Issue 24 https://doi.org/10.1063/1.1523892	journal	December 2002
The oxidized layer on ZrB2(0001) Aizawa, Takashi; Hishita, Shunichi; Otani, Shigeki Applied Surface Science, Vol. 256, Issue 4 https://doi.org/10.1016/j.apsusc.2009.03.100	journal	November 2009
Adaptive smoothed molecular dynamics for multiscale modeling Hankui, Wang; Xiong, Zhang; Xinming, Qiu Computational Materials Science, Vol. 46, Issue 3 https://doi.org/10.1016/j.commatsci.2009.02.023	journal	September 2009
First-principle study on GaN epitaxy on lattice-matched ZrB2 substrates Iwata, J. -I.; Shiraishi, K.; Oshiyama, A. Applied Physics Letters, Vol. 83, Issue 13 https://doi.org/10.1063/1.1613353	journal	September 2003
First-principles studies of GaN(0001) heteroepitaxy on $Zr B_{2} (0001)$ Liu, P. -L.; Chizmeshya, A. V. G.; Kouvetakis, J. Physical Review B, Vol. 72, Issue 24 https://doi.org/10.1103/PhysRevB.72.245335	journal	December 2005
Dissociative adsorption of hydrogen on the ZrB2(0001) surface Walkosz, Weronika; Manandhar, Kedar; Trenary, Michael Surface Science, Vol. 606, Issue 23-24 https://doi.org/10.1016/j.susc.2012.07.019	journal	December 2012
Dissociative adsorption of ammonia on the ZrB2(0001) surface Manandhar, Kedar; Walkosz, Weronika; Trenary, Michael Surface Science, Vol. 615 https://doi.org/10.1016/j.susc.2013.04.012	journal	September 2013
Structure and Reactivity of Molecularly Adsorbed Ammonia on the ZrB ₂ (0001) Surface Manandhar, Kedar; Walkosz, Weronika; Ren, Yuan The Journal of Physical Chemistry C, Vol. 118, Issue 50 https://doi.org/10.1021/jp505406r	journal	July 2014
Dissociation of trimethylgallium on the ZrB ₂ (0001) surface Manandhar, Kedar; Trenary, Michael; Otani, Shigeki Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films, Vol. 31, Issue 6 https://doi.org/10.1116/1.4826881	journal	November 2013
Towards the computational design of solid catalysts Nørskov, J.; Bligaard, T.; Rossmeisl, J. Nature Chemistry, Vol. 1, Issue 1, p. 37-46 https://doi.org/10.1038/nchem.121	journal	April 2009
Using first principles to predict bimetallic catalysts for the ammonia decomposition reaction Hansgen, Danielle A.; Vlachos, Dionisios G.; Chen, Jingguang G. Nature Chemistry, Vol. 2, Issue 6 https://doi.org/10.1038/nchem.626	journal	April 2010
Kinetic Monte Carlo simulations of GaN homoepitaxy on c- and m-plane surfaces Xu, Dongwei; Zapol, Peter; Stephenson, G. Brian The Journal of Chemical Physics, Vol. 146, Issue 14 https://doi.org/10.1063/1.4979843	journal	April 2017
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
Difference in the outermost layer between ${TaB}_{2} (0001)$ and ${HfB}_{2} (0001)$ Yamamoto, Kazuo; Kobayashi, Kazuaki; Kawanowa, Hitoshi Physical Review B, Vol. 60, Issue 23 https://doi.org/10.1103/PhysRevB.60.15617	journal	December 1999
A climbing image nudged elastic band method for finding saddle points and minimum energy paths Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904 https://doi.org/10.1063/1.1329672	journal	December 2000
DFT Characterization of Adsorbed NH _x Species on Pt(100) and Pt(111) Surfaces Novell-Leruth, G.; Valcárcel, A.; Clotet, A. The Journal of Physical Chemistry B, Vol. 109, Issue 38 https://doi.org/10.1021/jp051682l	journal	September 2005
Ammonia Dehydrogenation over Platinum-Group Metal Surfaces. Structure, Stability, and Reactivity of Adsorbed NH _x Species Novell-Leruth, Gerard; Valcárcel, Ana; Pérez-Ramírez, Javier The Journal of Physical Chemistry C, Vol. 111, Issue 2 https://doi.org/10.1021/jp064742b	journal	January 2007
A DFT study of reaction pathways of NH ₃ decomposition on InN (0001) surface Walkosz, Weronika; Zapol, Peter; Stephenson, G. Brian The Journal of Chemical Physics, Vol. 137, Issue 5 https://doi.org/10.1063/1.4739309	journal	August 2012
First-principles study of decomposition of NH3 on Ir(100) Huang, Wuying; Lai, Wenzhen; Xie, Daiqian Surface Science, Vol. 602, Issue 6 https://doi.org/10.1016/j.susc.2008.01.029	journal	March 2008

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Title: Decomposition of ammonia on ZrB₂(0001)