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)

Abstract

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.

Authors:

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)

Publication Date:: Thu Nov 28 00:00:00 EST 2019

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

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

OSTI Identifier:: 1595942

Alternate Identifier(s):: OSTI ID: 1579267

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

Resource Type:: Accepted Manuscript

Journal Name:: Chemical Physics Letters

Additional Journal Information:: Journal Volume: 739; Journal Issue: C; Journal ID: ISSN 0009-2614

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; DFT; GaN; NH3 adsorption; ZrB2; group-III nitrides

Citation Formats


                    Walkosz, Weronika, Manandhar, Kedar, Trenary, Michael, and Zapol, Peter. Decomposition of ammonia on ZrB2(0001).  United States: N. p., 2019. 
Web.  doi:10.1016/j.cplett.2019.136984.

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                    Walkosz, Weronika, Manandhar, Kedar, Trenary, Michael, & Zapol, Peter. Decomposition of ammonia on ZrB2(0001).  United States.  https://doi.org/10.1016/j.cplett.2019.136984

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                    Walkosz, Weronika, Manandhar, Kedar, Trenary, Michael, and Zapol, Peter. Thu .  
"Decomposition of ammonia on ZrB2(0001)".  United States.  https://doi.org/10.1016/j.cplett.2019.136984.  https://www.osti.gov/servlets/purl/1595942.

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@article{osti_1595942,

  title        = {Decomposition of ammonia on ZrB2(0001)},

  author       = {Walkosz, Weronika and Manandhar, Kedar and Trenary, Michael and Zapol, Peter},

  abstractNote = {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.},

  doi          = {10.1016/j.cplett.2019.136984},

  journal      = {Chemical Physics Letters},

  number       = C,

  volume       = 739,

  place        = {United States},

  year         = {Thu Nov 28 00:00:00 EST 2019},

  month        = {Thu Nov 28 00:00:00 EST 2019}

}

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Works referenced in this record:

Zirconium Diboride (0001) as an Electrically Conductive Lattice-Matched Substrate for Gallium Nitride
journal, December 2001

Kinoshita, Hiroyuki; Otani, Shigeki; Kamiyama, Satoshi
Japanese Journal of Applied Physics, Vol. 40, Issue Part 2, No. 12A
DOI: 10.1143/JJAP.40.L1280

Characteristics of GaN/ZrB ₂ Heterointerfaces Prepared by Pulsed Laser Deposition
journal, September 2006

Kawaguchi, Yuji; Kobayashi, Atsushi; Ohta, Jitsuo
Japanese Journal of Applied Physics, Vol. 45, Issue 9A
DOI: 10.1143/JJAP.45.6893

Heteroepitaxial growth of group-III nitrides on lattice-matched metal boride ZrB2 (0001) by molecular beam epitaxy
journal, April 2002

Suda, J.; Matsunami, H.
Journal of Crystal Growth, Vol. 237-239
DOI: 10.1016/S0022-0248(01)02065-6

Growth of GaN on ZrB2 substrate by metal-organic vapor phase epitaxy
journal, June 2003

Tomida, Yoshihito; Nitta, Shugo; Kamiyama, Satoshi
Applied Surface Science, Vol. 216, Issue 1-4
DOI: 10.1016/S0169-4332(03)00466-5

The electronic structure and chemical stability of the AlB ₂ -type transition-metal diborides
journal, November 1994

Wang, Xiao-Bing; Tian, De-Cheng; Wang, Li-Long
Journal of Physics: Condensed Matter, Vol. 6, Issue 46
DOI: 10.1088/0953-8984/6/46/034

Refractory Diborides of Zirconium and Hafnium
journal, May 2007

Fahrenholtz, William G.; Hilmas, Gregory E.; Talmy, Inna G.
Journal of the American Ceramic Society, Vol. 90, Issue 5
DOI: 10.1111/j.1551-2916.2007.01583.x

Electronic structure, bonding, and ground-state properties of AlB_{2}-type transition-metal diborides
journal, January 2001

Vajeeston, P.; Ravindran, P.; Ravi, C.
Physical Review B, Vol. 63, Issue 4
DOI: 10.1103/PhysRevB.63.045115

Pressure effects on elastic and thermodynamic properties of ZrB2
journal, August 2009

Fu, Hongzhi; Lu, Ying; Liu, Wenfang
Journal of Materials Science, Vol. 44, Issue 20
DOI: 10.1007/s10853-009-3791-2

Comparative study of the core level photoemission of the ZrB2 and ZrB12
journal, May 2010

Huerta, L.; Durán, A.; Falconi, R.
Physica C: Superconductivity, Vol. 470, Issue 9-10
DOI: 10.1016/j.physc.2010.03.010

First-Principles Prediction on the High-Pressure Structures of Transition Metal Diborides (TMB ₂ , TM = Sc, Ti, Y, Zr)
journal, August 2010

Zhang, Meiguang; Wang, Hui; Wang, Hongbo
Inorganic Chemistry, Vol. 49, Issue 15
DOI: 10.1021/ic100214v

Crystal structure and elastic properties of ZrB compared with ZrB2: A first-principles study
journal, October 2010

Li, Hui; Zhang, Litong; Zeng, Qingfeng
Computational Materials Science, Vol. 49, Issue 4
DOI: 10.1016/j.commatsci.2010.06.027

Atomic Scale Modeling of Point Defects in Zirconium Diboride: Point Defects in Zirconium Diboride
journal, March 2011

Middleburgh, Simon C.; Parfitt, David C.; Blair, Paul R.
Journal of the American Ceramic Society, Vol. 94, Issue 7
DOI: 10.1111/j.1551-2916.2010.04360.x

Electronic structure and elastic properties of TiB2 and ZrB2
journal, August 2012

Kumar, R.; Mishra, M. C.; Sharma, B. K.
Computational Materials Science, Vol. 61
DOI: 10.1016/j.commatsci.2012.03.055

Lattice thermal conductivity of ultra high temperature ceramics ZrB ₂ and HfB ₂ from atomistic simulations
journal, October 2011

Lawson, John W.; Daw, Murray S.; Bauschlicher, Charles W.
Journal of Applied Physics, Vol. 110, Issue 8
DOI: 10.1063/1.3647754

Temperature dependence of thermal expansion and elastic constants of single crystals of ZrB2 and the suitability of ZrB2 as a substrate for GaN film
journal, January 2003

Okamoto, Norihiko L.; Kusakari, Misato; Tanaka, Katsushi
Journal of Applied Physics, Vol. 93, Issue 1
DOI: 10.1063/1.1525404

Elasticity, hardness, and thermal properties of ZrB n ( n =1, 2, 12)
journal, May 2016

Chen, Zhi-Qian; Peng, Yu-Si; Hu, Meng
Ceramics International, Vol. 42, Issue 6
DOI: 10.1016/j.ceramint.2015.12.175

Mechanics, Lattice Dynamics, and Chemical Bonding in ZrB₂ and ZrB₁₂ from First-Principles Calculations
journal, December 2013

Wang, Bao-Tian; Zhang, Wenxue; Li, Wei-Dong
Science of Advanced Materials, Vol. 5, Issue 12
DOI: 10.1166/sam.2013.1657

Structure and bonding features of ZrB2(0001) surface
journal, July 2009

Zhang, Xinghong; Luo, Xiaoguang; Li, Jinping
Computational Materials Science, Vol. 46, Issue 1
DOI: 10.1016/j.commatsci.2009.01.023

Initial oxidation of ZrB2(0 0 0 1) from first-principles calculations
journal, October 2018

Cheng, Chunyu; Li, Hejun; Fu, Qiangang
Computational Materials Science, Vol. 153
DOI: 10.1016/j.commatsci.2018.07.005

A Theoretical Investigation on the Anisotropic Surface Stability and Oxygen Adsorption Behavior of ZrB ₂
journal, August 2016

Sun, Wei; Liu, Jiachen; Xiang, Huimin
Journal of the American Ceramic Society, Vol. 99, Issue 12
DOI: 10.1111/jace.14441

Characterization of ZrB2(0001) surface prepared by ex situ HF solution treatment toward applications as a substrate for GaN growth
journal, April 2006

Armitage, R.; Suda, J.; Kimoto, T.
Surface Science, Vol. 600, Issue 7
DOI: 10.1016/j.susc.2006.01.032

Surface phonon dispersion of ${ZrB}_{2} (0001)$ and ${NbB}_{2} (0001)$
journal, December 2001

Aizawa, Takashi; Hayami, Wataru; Otani, Shigeki
Physical Review B, Vol. 65, Issue 2
DOI: 10.1103/PhysRevB.65.024303

Adsorption of H2, 2H2, O2, and CO on ZrB2(0001)
journal, December 2002

Aizawa, Takashi; Hayami, Wataru; Otani, Shigeki
The Journal of Chemical Physics, Vol. 117, Issue 24
DOI: 10.1063/1.1523892

The oxidized layer on ZrB2(0001)
journal, November 2009

Aizawa, Takashi; Hishita, Shunichi; Otani, Shigeki
Applied Surface Science, Vol. 256, Issue 4
DOI: 10.1016/j.apsusc.2009.03.100

Adaptive smoothed molecular dynamics for multiscale modeling
journal, September 2009

Hankui, Wang; Xiong, Zhang; Xinming, Qiu
Computational Materials Science, Vol. 46, Issue 3
DOI: 10.1016/j.commatsci.2009.02.023

First-principle study on GaN epitaxy on lattice-matched ZrB2 substrates
journal, September 2003

Iwata, J. -I.; Shiraishi, K.; Oshiyama, A.
Applied Physics Letters, Vol. 83, Issue 13
DOI: 10.1063/1.1613353

First-principles studies of GaN(0001) heteroepitaxy on $Zr B_{2} (0001)$
journal, December 2005

Liu, P. -L.; Chizmeshya, A. V. G.; Kouvetakis, J.
Physical Review B, Vol. 72, Issue 24
DOI: 10.1103/PhysRevB.72.245335

Dissociative adsorption of hydrogen on the ZrB2(0001) surface
journal, December 2012

Walkosz, Weronika; Manandhar, Kedar; Trenary, Michael
Surface Science, Vol. 606, Issue 23-24
DOI: 10.1016/j.susc.2012.07.019

Dissociative adsorption of ammonia on the ZrB2(0001) surface
journal, September 2013

Manandhar, Kedar; Walkosz, Weronika; Trenary, Michael
Surface Science, Vol. 615
DOI: 10.1016/j.susc.2013.04.012

Structure and Reactivity of Molecularly Adsorbed Ammonia on the ZrB ₂ (0001) Surface
journal, July 2014

Manandhar, Kedar; Walkosz, Weronika; Ren, Yuan
The Journal of Physical Chemistry C, Vol. 118, Issue 50
DOI: 10.1021/jp505406r

Dissociation of trimethylgallium on the ZrB ₂ (0001) surface
journal, November 2013

Manandhar, Kedar; Trenary, Michael; Otani, Shigeki
Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films, Vol. 31, Issue 6
DOI: 10.1116/1.4826881

Towards the computational design of solid catalysts
journal, April 2009

Nørskov, J.; Bligaard, T.; Rossmeisl, J.
Nature Chemistry, Vol. 1, Issue 1, p. 37-46
DOI: 10.1038/nchem.121

Using first principles to predict bimetallic catalysts for the ammonia decomposition reaction
journal, April 2010

Hansgen, Danielle A.; Vlachos, Dionisios G.; Chen, Jingguang G.
Nature Chemistry, Vol. 2, Issue 6
DOI: 10.1038/nchem.626

Kinetic Monte Carlo simulations of GaN homoepitaxy on c- and m-plane surfaces
journal, April 2017

Xu, Dongwei; Zapol, Peter; Stephenson, G. Brian
The Journal of Chemical Physics, Vol. 146, Issue 14
DOI: 10.1063/1.4979843

Projector augmented-wave method
journal, December 1994

Blöchl, P. E.
Physical Review B, Vol. 50, Issue 24, p. 17953-17979
DOI: 10.1103/PhysRevB.50.17953

Ab initiomolecular dynamics for liquid metals
journal, January 1993

Kresse, G.; Hafner, J.
Physical Review B, Vol. 47, Issue 1, p. 558-561
DOI: 10.1103/PhysRevB.47.558

Difference in the outermost layer between ${TaB}_{2} (0001)$ and ${HfB}_{2} (0001)$
journal, December 1999

Yamamoto, Kazuo; Kobayashi, Kazuaki; Kawanowa, Hitoshi
Physical Review B, Vol. 60, Issue 23
DOI: 10.1103/PhysRevB.60.15617

A climbing image nudged elastic band method for finding saddle points and minimum energy paths
journal, December 2000

Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes
The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904
DOI: 10.1063/1.1329672

DFT Characterization of Adsorbed NH _x Species on Pt(100) and Pt(111) Surfaces
journal, September 2005

Novell-Leruth, G.; Valcárcel, A.; Clotet, A.
The Journal of Physical Chemistry B, Vol. 109, Issue 38
DOI: 10.1021/jp051682l

Ammonia Dehydrogenation over Platinum-Group Metal Surfaces. Structure, Stability, and Reactivity of Adsorbed NH _x Species
journal, January 2007

Novell-Leruth, Gerard; Valcárcel, Ana; Pérez-Ramírez, Javier
The Journal of Physical Chemistry C, Vol. 111, Issue 2
DOI: 10.1021/jp064742b

A DFT study of reaction pathways of NH ₃ decomposition on InN (0001) surface
journal, August 2012

Walkosz, Weronika; Zapol, Peter; Stephenson, G. Brian
The Journal of Chemical Physics, Vol. 137, Issue 5
DOI: 10.1063/1.4739309

First-principles study of decomposition of NH3 on Ir(100)
journal, March 2008

Huang, Wuying; Lai, Wenzhen; Xie, Daiqian
Surface Science, Vol. 602, Issue 6
DOI: 10.1016/j.susc.2008.01.029

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Title: Decomposition of ammonia on ZrB2(0001)

Abstract

Citation Formats

Zirconium Diboride (0001) as an Electrically Conductive Lattice-Matched Substrate for Gallium Nitride journal, December 2001

Characteristics of GaN/ZrB 2 Heterointerfaces Prepared by Pulsed Laser Deposition journal, September 2006

Heteroepitaxial growth of group-III nitrides on lattice-matched metal boride ZrB2 (0001) by molecular beam epitaxy journal, April 2002

Growth of GaN on ZrB2 substrate by metal-organic vapor phase epitaxy journal, June 2003

The electronic structure and chemical stability of the AlB 2 -type transition-metal diborides journal, November 1994

Refractory Diborides of Zirconium and Hafnium journal, May 2007

Electronic structure, bonding, and ground-state properties of AlB_{2}-type transition-metal diborides journal, January 2001

Pressure effects on elastic and thermodynamic properties of ZrB2 journal, August 2009

Comparative study of the core level photoemission of the ZrB2 and ZrB12 journal, May 2010

First-Principles Prediction on the High-Pressure Structures of Transition Metal Diborides (TMB 2 , TM = Sc, Ti, Y, Zr) journal, August 2010

Crystal structure and elastic properties of ZrB compared with ZrB2: A first-principles study journal, October 2010

Atomic Scale Modeling of Point Defects in Zirconium Diboride: Point Defects in Zirconium Diboride journal, March 2011

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Lattice thermal conductivity of ultra high temperature ceramics ZrB 2 and HfB 2 from atomistic simulations journal, October 2011

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Elasticity, hardness, and thermal properties of ZrB n ( n =1, 2, 12) journal, May 2016

Mechanics, Lattice Dynamics, and Chemical Bonding in ZrB2 and ZrB12 from First-Principles Calculations journal, December 2013

Structure and bonding features of ZrB2(0001) surface journal, July 2009

Initial oxidation of ZrB2(0 0 0 1) from first-principles calculations journal, October 2018

A Theoretical Investigation on the Anisotropic Surface Stability and Oxygen Adsorption Behavior of ZrB 2 journal, August 2016

Characterization of ZrB2(0001) surface prepared by ex situ HF solution treatment toward applications as a substrate for GaN growth journal, April 2006

Surface phonon dispersion of ZrB 2 ( 0001 ) and NbB 2 ( 0001 ) journal, December 2001

Adsorption of H2, 2H2, O2, and CO on ZrB2(0001) journal, December 2002

The oxidized layer on ZrB2(0001) journal, November 2009

Adaptive smoothed molecular dynamics for multiscale modeling journal, September 2009

First-principle study on GaN epitaxy on lattice-matched ZrB2 substrates journal, September 2003

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Dissociative adsorption of hydrogen on the ZrB2(0001) surface journal, December 2012

Dissociative adsorption of ammonia on the ZrB2(0001) surface journal, September 2013

Structure and Reactivity of Molecularly Adsorbed Ammonia on the ZrB 2 (0001) Surface journal, July 2014

Dissociation of trimethylgallium on the ZrB 2 (0001) surface journal, November 2013

Towards the computational design of solid catalysts journal, April 2009

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A climbing image nudged elastic band method for finding saddle points and minimum energy paths journal, December 2000

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Title: Decomposition of ammonia on ZrB₂(0001)

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Electronic structure, bonding, and ground-state properties of AlB_{2}-type transition-metal diborides
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Pressure effects on elastic and thermodynamic properties of ZrB2
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journal, August 2010

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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
journal, January 2003

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Characterization of ZrB2(0001) surface prepared by ex situ HF solution treatment toward applications as a substrate for GaN growth
journal, April 2006

Surface phonon dispersion of ${ZrB}_{2} (0001)$ and ${NbB}_{2} (0001)$
journal, December 2001

Adsorption of H2, 2H2, O2, and CO on ZrB2(0001)
journal, December 2002

The oxidized layer on ZrB2(0001)
journal, November 2009

Adaptive smoothed molecular dynamics for multiscale modeling
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First-principle study on GaN epitaxy on lattice-matched ZrB2 substrates
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First-principles studies of GaN(0001) heteroepitaxy on $Zr B_{2} (0001)$
journal, December 2005

Dissociative adsorption of hydrogen on the ZrB2(0001) surface
journal, December 2012

Dissociative adsorption of ammonia on the ZrB2(0001) surface
journal, September 2013

Structure and Reactivity of Molecularly Adsorbed Ammonia on the ZrB ₂ (0001) Surface
journal, July 2014

Dissociation of trimethylgallium on the ZrB ₂ (0001) surface
journal, November 2013

Towards the computational design of solid catalysts
journal, April 2009

Using first principles to predict bimetallic catalysts for the ammonia decomposition reaction
journal, April 2010

Kinetic Monte Carlo simulations of GaN homoepitaxy on c- and m-plane surfaces
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Projector augmented-wave method
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Ab initiomolecular dynamics for liquid metals
journal, January 1993

Difference in the outermost layer between ${TaB}_{2} (0001)$ and ${HfB}_{2} (0001)$
journal, December 1999

A climbing image nudged elastic band method for finding saddle points and minimum energy paths
journal, December 2000

DFT Characterization of Adsorbed NH _x Species on Pt(100) and Pt(111) Surfaces
journal, September 2005

Ammonia Dehydrogenation over Platinum-Group Metal Surfaces. Structure, Stability, and Reactivity of Adsorbed NH _x Species
journal, January 2007

A DFT study of reaction pathways of NH ₃ decomposition on InN (0001) surface
journal, August 2012

First-principles study of decomposition of NH3 on Ir(100)
journal, March 2008