Prediction of Highly Selective Electrocatalytic Nitrogen Reduction at Low Overpotential on a Mo-Doped g-GaN Monolayer
Abstract
Identifying efficient electrocatalysts with low overpotential and high selectivity for producing ammonia from nitrogen gas is essential for any future electrocatalytic nitrogen reduction reaction (NRR)-based ammonia synthesis. Via density functional theory calculations and the computational hydrogen electrode model, we systematically examine the prospect of using a single-transition-metal (TM)-atom-doped graphene-like GaN (g-GaN) monolayer as an electrocatalyst for artificial nitrogen reduction. Among 15 TMs investigated, the Mo-doped g-GaN (Mo@g-GaN) monolayer is the only electrocatalyst predicted to be feasible for the NRR. The Mo@g-GaN monolayer satisfies all screening criteria considered for activating the inert N≡N triple bond effectively, including stabilization of the adsorbed (*) NRR intermediate *NNH and destabilization of the *NH2 species. This monolayer also possesses sufficient overall stability. A complete analysis of the likely mechanisms involved in the NRR on this catalyst suggests that the Mo@g-GaN monolayer could exhibit promising NRR catalytic activity. It achieves this via one specific (distal) pathway, which has a very low onset potential of –0.33 V vs the reversible hydrogen electrode (RHE), corresponding to a low overpotential of 0.42 V vs the RHE, defined using the measured equilibrium potential for NRR of 0.09 V vs the RHE. The potential-determining step, conversion of *NH2 to *NH3, alsomore »
- Authors:
-
[1];
[2];
[3]
- Princeton Univ., NJ (United States)
- Univ. of California, Los Angeles, CA (United States)
- Princeton Univ., NJ (United States); Univ. of California, Los Angeles, CA (United States)
- Publication Date:
- Research Org.:
- Princeton Univ., NJ (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1808601
- Grant/Contract Number:
- SC0002120
- Resource Type:
- Accepted Manuscript
- Journal Name:
- ACS Catalysis
- Additional Journal Information:
- Journal Volume: 10; Journal Issue: 21; Journal ID: ISSN 2155-5435
- Publisher:
- American Chemical Society (ACS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 25 ENERGY STORAGE; 36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 77 NANOSCIENCE AND NANOTECHNOLOGY; free energy; GaN monolayers; solvation model; ammonia synthesis; single-atom catalyst; nitrogen reduction reaction
Citation Formats
Li, Lesheng, Martirez, J. M. P., and Carter, Emily A. Prediction of Highly Selective Electrocatalytic Nitrogen Reduction at Low Overpotential on a Mo-Doped g-GaN Monolayer. United States: N. p., 2020.
Web. doi:10.1021/acscatal.0c03140.
Li, Lesheng, Martirez, J. M. P., & Carter, Emily A. Prediction of Highly Selective Electrocatalytic Nitrogen Reduction at Low Overpotential on a Mo-Doped g-GaN Monolayer. United States. https://doi.org/10.1021/acscatal.0c03140
Li, Lesheng, Martirez, J. M. P., and Carter, Emily A. Tue .
"Prediction of Highly Selective Electrocatalytic Nitrogen Reduction at Low Overpotential on a Mo-Doped g-GaN Monolayer". United States. https://doi.org/10.1021/acscatal.0c03140. https://www.osti.gov/servlets/purl/1808601.
@article{osti_1808601,
title = {Prediction of Highly Selective Electrocatalytic Nitrogen Reduction at Low Overpotential on a Mo-Doped g-GaN Monolayer},
author = {Li, Lesheng and Martirez, J. M. P. and Carter, Emily A.},
abstractNote = {Identifying efficient electrocatalysts with low overpotential and high selectivity for producing ammonia from nitrogen gas is essential for any future electrocatalytic nitrogen reduction reaction (NRR)-based ammonia synthesis. Via density functional theory calculations and the computational hydrogen electrode model, we systematically examine the prospect of using a single-transition-metal (TM)-atom-doped graphene-like GaN (g-GaN) monolayer as an electrocatalyst for artificial nitrogen reduction. Among 15 TMs investigated, the Mo-doped g-GaN (Mo@g-GaN) monolayer is the only electrocatalyst predicted to be feasible for the NRR. The Mo@g-GaN monolayer satisfies all screening criteria considered for activating the inert N≡N triple bond effectively, including stabilization of the adsorbed (*) NRR intermediate *NNH and destabilization of the *NH2 species. This monolayer also possesses sufficient overall stability. A complete analysis of the likely mechanisms involved in the NRR on this catalyst suggests that the Mo@g-GaN monolayer could exhibit promising NRR catalytic activity. It achieves this via one specific (distal) pathway, which has a very low onset potential of –0.33 V vs the reversible hydrogen electrode (RHE), corresponding to a low overpotential of 0.42 V vs the RHE, defined using the measured equilibrium potential for NRR of 0.09 V vs the RHE. The potential-determining step, conversion of *NH2 to *NH3, also exhibits a surmountable barrier of 0.42 eV, suggesting kinetics will be facile. Finally, the Mo@g-GaN monolayer is predicted to exhibit substantial selectivity (~31%) toward ammonia synthesis over the competing hydrogen evolution reaction. The finding presented in this work may open a potential route for artificial ammonia synthesis using a single-atom catalyst under ambient conditions.},
doi = {10.1021/acscatal.0c03140},
journal = {ACS Catalysis},
number = 21,
volume = 10,
place = {United States},
year = {Tue Oct 20 00:00:00 EDT 2020},
month = {Tue Oct 20 00:00:00 EDT 2020}
}
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Works referenced in this record:
Catalytic Synthesis of Ammonia—A “Never-Ending Story”?
journal, May 2003
- Schlögl, Robert
- Angewandte Chemie International Edition, Vol. 42, Issue 18
Transformation of the Nitrogen Cycle: Recent Trends, Questions, and Potential Solutions
journal, May 2008
- Galloway, J. N.; Townsend, A. R.; Erisman, J. W.
- Science, Vol. 320, Issue 5878
Nitrogen Cycle Electrocatalysis
journal, June 2009
- Rosca, Victor; Duca, Matteo; de Groot, Matheus T.
- Chemical Reviews, Vol. 109, Issue 6
Towards an ammonia-mediated hydrogen economy?
journal, January 2006
- Christensen, Claus Hviid; Johannessen, Tue; Sørensen, Rasmus Zink
- Catalysis Today, Vol. 111, Issue 1-2
Ammonia as a possible element in an energy infrastructure: catalysts for ammonia decomposition
journal, January 2012
- Schüth, F.; Palkovits, R.; Schlögl, R.
- Energy Environ. Sci., Vol. 5, Issue 4
Review of electrical energy storage technologies, materials and systems: challenges and prospects for large-scale grid storage
journal, January 2018
- Gür, Turgut M.
- Energy & Environmental Science, Vol. 11, Issue 10
Ammonia Synthesis from First-Principles Calculations
journal, January 2005
- Honkala, K.
- Science, Vol. 307, Issue 5709
Nitrogen fixation and reduction at boron
journal, February 2018
- Légaré, Marc-André; Bélanger-Chabot, Guillaume; Dewhurst, Rian D.
- Science, Vol. 359, Issue 6378
Greening Ammonia toward the Solar Ammonia Refinery
journal, June 2018
- Wang, Lu; Xia, Meikun; Wang, Hong
- Joule, Vol. 2, Issue 6
Ammonia synthesis using a stable electride as an electron donor and reversible hydrogen store
journal, October 2012
- Kitano, Masaaki; Inoue, Yasunori; Yamazaki, Youhei
- Nature Chemistry, Vol. 4, Issue 11
Challenges in reduction of dinitrogen by proton and electron transfer
journal, January 2014
- van der Ham, Cornelis J. M.; Koper, Marc T. M.; Hetterscheid, Dennis G. H.
- Chem. Soc. Rev., Vol. 43, Issue 15
Complete nitrification by Nitrospira bacteria
journal, November 2015
- Daims, Holger; Lebedeva, Elena V.; Pjevac, Petra
- Nature, Vol. 528, Issue 7583
Electrocatalytic Reduction of Nitrogen: From Haber-Bosch to Ammonia Artificial Leaf
journal, February 2019
- Martín, Antonio José; Shinagawa, Tatsuya; Pérez-Ramírez, Javier
- Chem, Vol. 5, Issue 2
Complete nitrification by a single microorganism
journal, November 2015
- van Kessel, Maartje A. H. J.; Speth, Daan R.; Albertsen, Mads
- Nature, Vol. 528, Issue 7583
Au Sub-Nanoclusters on TiO 2 toward Highly Efficient and Selective Electrocatalyst for N 2 Conversion to NH 3 at Ambient Conditions
journal, February 2017
- Shi, Miao-Miao; Bao, Di; Wulan, Ba-Ri
- Advanced Materials, Vol. 29, Issue 17
Hydrogenation and cleavage of dinitrogen to ammonia with a zirconium complex
journal, February 2004
- Pool, Jaime A.; Lobkovsky, Emil; Chirik, Paul J.
- Nature, Vol. 427, Issue 6974
The Haber-Bosch Process Revisited: On the Real Structure and Stability of “Ammonia Iron” under Working Conditions
journal, October 2013
- Kandemir, Timur; Schuster, Manfred E.; Senyshyn, Anatoliy
- Angewandte Chemie International Edition, Vol. 52, Issue 48
Photocatalytic fixation of nitrogen to ammonia: state-of-the-art advancements and future prospects
journal, January 2018
- Chen, Xingzhu; Li, Neng; Kong, Zhouzhou
- Materials Horizons, Vol. 5, Issue 1
Recent Progress on Electrocatalyst and Photocatalyst Design for Nitrogen Reduction
journal, October 2018
- Li, Mengqiao; Huang, Hao; Low, Jingxiang
- Small Methods, Vol. 3, Issue 6
Bioelectrochemical Haber-Bosch Process: An Ammonia-Producing H 2 /N 2 Fuel Cell
journal, February 2017
- Milton, Ross D.; Cai, Rong; Abdellaoui, Sofiene
- Angewandte Chemie International Edition, Vol. 56, Issue 10
The Challenge of Electrochemical Ammonia Synthesis: A New Perspective on the Role of Nitrogen Scaling Relations
journal, June 2015
- Montoya, Joseph H.; Tsai, Charlie; Vojvodic, Aleksandra
- ChemSusChem, Vol. 8, Issue 13
Mechanistic aspects of dinitrogen cleavage and hydrogenation to produce ammonia in catalysis and organometallic chemistry: relevance of metal hydride bonds and dihydrogen
journal, January 2014
- Jia, Hong-Peng; Quadrelli, Elsje Alessandra
- Chem. Soc. Rev., Vol. 43, Issue 2
Examining the relationship between coordination mode and reactivity of dinitrogen
journal, March 2017
- Burford, Richard J.; Fryzuk, Michael D.
- Nature Reviews Chemistry, Vol. 1, Issue 4
Facile Ammonia Synthesis from Electrocatalytic N 2 Reduction under Ambient Conditions on N-Doped Porous Carbon
journal, January 2018
- Liu, Yanming; Su, Yan; Quan, Xie
- ACS Catalysis, Vol. 8, Issue 2
Single‐Site Gold Catalysts on Hierarchical N‐Doped Porous Noble Carbon for Enhanced Electrochemical Reduction of Nitrogen
journal, August 2018
- Qin, Qing; Heil, Tobias; Antonietti, Markus
- Small Methods, Vol. 2, Issue 12
Formation of Ammonia from an Iron Nitrido Complex
journal, April 2009
- Scepaniak, Jeremiah J.; Young, Jessica A.; Bontchev, Ranko P.
- Angewandte Chemie International Edition, Vol. 48, Issue 17
An Fe-N 2 Complex That Generates Hydrazine and Ammonia via Fe═NNH 2 : Demonstrating a Hybrid Distal-to-Alternating Pathway for N 2 Reduction
journal, March 2016
- Rittle, Jonathan; Peters, Jonas C.
- Journal of the American Chemical Society, Vol. 138, Issue 12
Remarkable catalytic activity of dinitrogen-bridged dimolybdenum complexes bearing NHC-based PCP-pincer ligands toward nitrogen fixation
journal, April 2017
- Eizawa, Aya; Arashiba, Kazuya; Tanaka, Hiromasa
- Nature Communications, Vol. 8, Issue 1
Catalytic Nitrogen-to-Ammonia Conversion by Osmium and Ruthenium Complexes
journal, November 2017
- Fajardo, Javier; Peters, Jonas C.
- Journal of the American Chemical Society, Vol. 139, Issue 45
Synthesis and reactivity of iron–dinitrogen complexes bearing anionic methyl- and phenyl-substituted pyrrole-based PNP-type pincer ligands toward catalytic nitrogen fixation
journal, January 2017
- Sekiguchi, Yoshiya; Kuriyama, Shogo; Eizawa, Aya
- Chemical Communications, Vol. 53, Issue 88
Nitrogen Fixation via a Terminal Fe(IV) Nitride
journal, October 2017
- Thompson, Niklas B.; Green, Michael T.; Peters, Jonas C.
- Journal of the American Chemical Society, Vol. 139, Issue 43
Catalysis by clusters with precise numbers of atoms
journal, July 2015
- Tyo, Eric C.; Vajda, Stefan
- Nature Nanotechnology, Vol. 10, Issue 7
Atomically isolated nickel species anchored on graphitized carbon for efficient hydrogen evolution electrocatalysis
journal, February 2016
- Fan, Lili; Liu, Peng Fei; Yan, Xuecheng
- Nature Communications, Vol. 7, Issue 1
Single Atom (Pd/Pt) Supported on Graphitic Carbon Nitride as an Efficient Photocatalyst for Visible-Light Reduction of Carbon Dioxide
journal, May 2016
- Gao, Guoping; Jiao, Yan; Waclawik, Eric R.
- Journal of the American Chemical Society, Vol. 138, Issue 19
Single-Atom Electrocatalysts
journal, October 2017
- Zhu, Chengzhou; Fu, Shaofang; Shi, Qiurong
- Angewandte Chemie International Edition, Vol. 56, Issue 45
Graphene Defects Trap Atomic Ni Species for Hydrogen and Oxygen Evolution Reactions
journal, February 2018
- Zhang, Longzhou; Jia, Yi; Gao, Guoping
- Chem, Vol. 4, Issue 2
Single-atom catalysis of CO oxidation using Pt1/FeOx
journal, July 2011
- Qiao, Botao; Wang, Aiqin; Yang, Xiaofeng
- Nature Chemistry, Vol. 3, Issue 8
Single-Atom Catalysts: A New Frontier in Heterogeneous Catalysis
journal, April 2013
- Yang, Xiao-Feng; Wang, Aiqin; Qiao, Botao
- Accounts of Chemical Research, Vol. 46, Issue 8
Selective hydrogenation of 1,3-butadiene on platinum–copper alloys at the single-atom limit
journal, October 2015
- Lucci, Felicia R.; Liu, Jilei; Marcinkowski, Matthew D.
- Nature Communications, Vol. 6, Issue 1
Tens of thousands of atoms replaced by one
journal, September 2015
- Thomas, John Meurig
- Nature, Vol. 525, Issue 7569
Single-Atom Pd 1 /Graphene Catalyst Achieved by Atomic Layer Deposition: Remarkable Performance in Selective Hydrogenation of 1,3-Butadiene
journal, August 2015
- Yan, Huan; Cheng, Hao; Yi, Hong
- Journal of the American Chemical Society, Vol. 137, Issue 33
Single Mo Atom Supported on Defective Boron Nitride Monolayer as an Efficient Electrocatalyst for Nitrogen Fixation: A Computational Study
journal, August 2017
- Zhao, Jingxiang; Chen, Zhongfang
- Journal of the American Chemical Society, Vol. 139, Issue 36
Highly Efficient Ammonia Synthesis Electrocatalyst: Single Ru Atom on Naturally Nanoporous Carbon Materials (Adv. Theory Simul. 5/2018)
journal, May 2018
- Cao, Yongyong; Gao, Yijing; Zhou, Hu
- Advanced Theory and Simulations, Vol. 1, Issue 5
Single Mo 1 (Cr 1 ) Atom on Nitrogen-Doped Graphene Enables Highly Selective Electroreduction of Nitrogen into Ammonia
journal, March 2019
- Zhao, Wanghui; Zhang, Lifu; Luo, Qiquan
- ACS Catalysis, Vol. 9, Issue 4
Building Up a Picture of the Electrocatalytic Nitrogen Reduction Activity of Transition Metal Single-Atom Catalysts
journal, April 2019
- Liu, Xin; Jiao, Yan; Zheng, Yao
- Journal of the American Chemical Society, Vol. 141, Issue 24
Atomic Nb Anchoring on Graphdiyne as a New Potential Electrocatalyst for Nitrogen Fixation: A Computational View
journal, September 2019
- Han, Xing‐Qi; Lang, Zhong‐Ling; Yan, Li‐Kai
- Advanced Theory and Simulations, Vol. 2, Issue 12
Cobalt-Modulated Molybdenum–Dinitrogen Interaction in MoS 2 for Catalyzing Ammonia Synthesis
journal, November 2019
- Zhang, Jing; Tian, Xiaoyin; Liu, Mingjie
- Journal of the American Chemical Society, Vol. 141, Issue 49
Computational Screening of Efficient Single‐Atom Catalysts Based on Graphitic Carbon Nitride (g‐C 3 N 4 ) for Nitrogen Electroreduction
journal, October 2018
- Chen, Zhe; Zhao, Jingxiang; Cabrera, Carlos R.
- Small Methods, Vol. 3, Issue 6
Computational screening of a single transition metal atom supported on the C 2 N monolayer for electrochemical ammonia synthesis
journal, January 2018
- Wang, Zhongxu; Yu, Zhigang; Zhao, Jingxiang
- Physical Chemistry Chemical Physics, Vol. 20, Issue 18
Nitrogen Fixation by Ru Single-Atom Electrocatalytic Reduction
journal, January 2019
- Tao, Hengcong; Choi, Changhyeok; Ding, Liang-Xin
- Chem, Vol. 5, Issue 1
Computational discovery of single-layer III-V materials
journal, April 2013
- Zhuang, Houlong L.; Singh, Arunima K.; Hennig, Richard G.
- Physical Review B, Vol. 87, Issue 16
Ab initio synthesis of single-layer III-V materials
journal, June 2014
- Singh, Arunima K.; Zhuang, Houlong L.; Hennig, Richard G.
- Physical Review B, Vol. 89, Issue 24
Two-dimensional gallium nitride realized via graphene encapsulation
journal, August 2016
- Al Balushi, Zakaria Y.; Wang, Ke; Ghosh, Ram Krishna
- Nature Materials, Vol. 15, Issue 11
Template Approach to Crystalline GaN Nanosheets
journal, April 2017
- Liu, Baodan; Yang, Wenjin; Li, Jing
- Nano Letters, Vol. 17, Issue 5
Graphene-Oxide-Assisted Synthesis of GaN Nanosheets as a New Anode Material for Lithium-Ion Battery
journal, August 2017
- Sun, Changlong; Yang, Mingzhi; Wang, Tailin
- ACS Applied Materials & Interfaces, Vol. 9, Issue 32
Nitrogen Photofixation over III-Nitride Nanowires Assisted by Ruthenium Clusters of Low Atomicity
journal, June 2017
- Li, Lu; Wang, Yichen; Vanka, Srinivas
- Angewandte Chemie International Edition, Vol. 56, Issue 30
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996
- Kresse, G.; Furthmüller, J.
- Computational Materials Science, Vol. 6, Issue 1, p. 15-50
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996
- Kresse, G.; Furthmüller, J.
- Physical Review B, Vol. 54, Issue 16, p. 11169-11186
From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999
- Kresse, G.; Joubert, D.
- Physical Review B, Vol. 59, Issue 3, p. 1758-1775
Projector augmented-wave method
journal, December 1994
- Blöchl, P. E.
- Physical Review B, Vol. 50, Issue 24, p. 17953-17979
Generalized Gradient Approximation Made Simple
journal, October 1996
- Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
- Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
journal, April 2010
- Grimme, Stefan; Antony, Jens; Ehrlich, Stephan
- The Journal of Chemical Physics, Vol. 132, Issue 15
Effect of the damping function in dispersion corrected density functional theory
journal, March 2011
- Grimme, Stefan; Ehrlich, Stephan; Goerigk, Lars
- Journal of Computational Chemistry, Vol. 32, Issue 7
Special points for Brillouin-zone integrations
journal, June 1976
- Monkhorst, Hendrik J.; Pack, James D.
- Physical Review B, Vol. 13, Issue 12, p. 5188-5192
Fundamental energy gap of GaN from photoluminescence excitation spectra
journal, July 1974
- Monemar, B.
- Physical Review B, Vol. 10, Issue 2
Crystal structure refinement of AlN and GaN
journal, September 1977
- Schulz, Heinz; Thiemann, K. H.
- Solid State Communications, Vol. 23, Issue 11
Electronic Structures and Magnetic Properties of GaN Sheets and Nanoribbons
journal, June 2010
- Li, Haiming; Dai, Jun; Li, Jiong
- The Journal of Physical Chemistry C, Vol. 114, Issue 26
Ab Initio Prediction of Piezoelectricity in Two-Dimensional Materials
journal, September 2015
- Blonsky, Michael N.; Zhuang, Houlong L.; Singh, Arunima K.
- ACS Nano, Vol. 9, Issue 10
GaN Haeckelite Single-Layered Nanostructures: Monolayer and Nanotubes
journal, December 2015
- Camacho-Mojica, Dulce C.; López-Urías, Florentino
- Scientific Reports, Vol. 5, Issue 1
Quasiparticle and hybrid density functional methods in defect studies: An application to the nitrogen vacancy in GaN
journal, December 2017
- Lewis, D. K.; Matsubara, M.; Bellotti, E.
- Physical Review B, Vol. 96, Issue 23
Tunable electronic properties of two-dimensional nitrides for light harvesting heterostructures
journal, January 2017
- Prete, Maria Stella; Mosca Conte, Adriano; Gori, Paola
- Applied Physics Letters, Vol. 110, Issue 1
Two single-layer porous gallium nitride nanosheets: A first-principles study
journal, January 2017
- Zhang, Hui; Meng, Fan-Sun; Wu, Yan-Bin
- Solid State Communications, Vol. 250
Traditional Semiconductors in the Two-Dimensional Limit
journal, February 2018
- Lucking, Michael C.; Xie, Weiyu; Choe, Duk-Hyun
- Physical Review Letters, Vol. 120, Issue 8
Piezoelectric Effects in Surface-Engineered Two-Dimensional Group III Nitrides
journal, December 2018
- Guo, Yaguang; Zhu, Huaiqiu; Wang, Qian
- ACS Applied Materials & Interfaces, Vol. 11, Issue 1
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
Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators
journal, August 1995
- Liechtenstein, A. I.; Anisimov, V. I.; Zaanen, J.
- Physical Review B, Vol. 52, Issue 8
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
journal, January 1998
- Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.
- Physical Review B, Vol. 57, Issue 3, p. 1505-1509
Hubbard and Hund exchange in transition metal oxides: Screening versus localization trends from constrained random phase approximation
journal, October 2012
- Vaugier, Loïg; Jiang, Hong; Biermann, Silke
- Physical Review B, Vol. 86, Issue 16
Crystal orbital Hamilton populations (COHP): energy-resolved visualization of chemical bonding in solids based on density-functional calculations
journal, August 1993
- Dronskowski, Richard; Bloechl, Peter E.
- The Journal of Physical Chemistry, Vol. 97, Issue 33
Crystal Orbital Hamilton Population (COHP) Analysis As Projected from Plane-Wave Basis Sets
journal, June 2011
- Deringer, Volker L.; Tchougréeff, Andrei L.; Dronskowski, Richard
- The Journal of Physical Chemistry A, Vol. 115, Issue 21
Analytic projection from plane-wave and PAW wavefunctions and application to chemical-bonding analysis in solids
journal, September 2013
- Maintz, Stefan; Deringer, Volker L.; Tchougréeff, Andrei L.
- Journal of Computational Chemistry, Vol. 34, Issue 29
LOBSTER: A tool to extract chemical bonding from plane-wave based DFT: Tool to Extract Chemical Bonding
journal, February 2016
- Maintz, Stefan; Deringer, Volker L.; Tchougréeff, Andrei L.
- Journal of Computational Chemistry, Vol. 37, Issue 11
Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways
journal, February 2014
- Mathew, Kiran; Sundararaman, Ravishankar; Letchworth-Weaver, Kendra
- The Journal of Chemical Physics, Vol. 140, Issue 8
Interaction of Pyridine and Water with the Reconstructed Surfaces of GaP(111) and CdTe(111) Photoelectrodes: Implications for CO 2 Reduction
journal, August 2016
- Senftle, Thomas P.; Lessio, Martina; Carter, Emily A.
- Chemistry of Materials, Vol. 28, Issue 16
Hydride Shuttle Formation and Reaction with CO 2 on GaP(110)
journal, April 2018
- Lessio, Martina; Senftle, Thomas P.; Carter, Emily A.
- ChemSusChem, Vol. 11, Issue 9
Electrochemical CO 2 Reduction into Chemical Feedstocks: From Mechanistic Electrocatalysis Models to System Design
journal, December 2018
- Kibria, Md Golam; Edwards, Jonathan P.; Gabardo, Christine M.
- Advanced Materials, Vol. 31, Issue 31
Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode
journal, November 2004
- Nørskov, J. K.; Rossmeisl, J.; Logadottir, A.
- The Journal of Physical Chemistry B, Vol. 108, Issue 46
Electrolysis of water on (oxidized) metal surfaces
journal, December 2005
- Rossmeisl, J.; Logadottir, A.; Nørskov, J. K.
- Chemical Physics, Vol. 319, Issue 1-3, p. 178-184
How copper catalyzes the electroreduction of carbon dioxide into hydrocarbon fuels
journal, January 2010
- Peterson, Andrew A.; Abild-Pedersen, Frank; Studt, Felix
- Energy & Environmental Science, Vol. 3, Issue 9
A theoretical evaluation of possible transition metal electro-catalysts for N 2 reduction
journal, January 2012
- Skúlason, Egill; Bligaard, Thomas; Gudmundsdóttir, Sigrídur
- Phys. Chem. Chem. Phys., Vol. 14, Issue 3
Evaluating the Thermodynamics of Electrocatalytic N 2 Reduction in Acetonitrile
journal, September 2016
- Lindley, Brian M.; Appel, Aaron M.; Krogh-Jespersen, Karsten
- ACS Energy Letters, Vol. 1, Issue 4
A fast and robust algorithm for Bader decomposition of charge density
journal, June 2006
- Henkelman, Graeme; Arnaldsson, Andri; Jónsson, Hannes
- Computational Materials Science, Vol. 36, Issue 3
Improved grid-based algorithm for Bader charge allocation
journal, January 2007
- Sanville, Edward; Kenny, Steven D.; Smith, Roger
- Journal of Computational Chemistry, Vol. 28, Issue 5
A grid-based Bader analysis algorithm without lattice bias
journal, January 2009
- Tang, W.; Sanville, E.; Henkelman, G.
- Journal of Physics: Condensed Matter, Vol. 21, Issue 8
Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides
journal, September 1976
- Shannon, R. D.
- Acta Crystallographica Section A, Vol. 32, Issue 5, p. 751-767
The Microstructure and Capacitance Characterizations of Anodic Titanium Based Alloy Oxide Nanotube
journal, January 2013
- Chen, Po Chun; Hsieh, Sheng Jen; Chen, Chien Chon
- Journal of Nanomaterials, Vol. 2013
A unified formulation of the constant temperature molecular dynamics methods
journal, July 1984
- Nosé, Shuichi
- The Journal of Chemical Physics, Vol. 81, Issue 1
Canonical dynamics: Equilibrium phase-space distributions
journal, March 1985
- Hoover, William G.
- Physical Review A, Vol. 31, Issue 3
Mechanistic Insights into Electrochemical Nitrogen Reduction Reaction on Vanadium Nitride Nanoparticles
journal, September 2018
- Yang, Xuan; Nash, Jared; Anibal, Jacob
- Journal of the American Chemical Society, Vol. 140, Issue 41
A rigorous electrochemical ammonia synthesis protocol with quantitative isotope measurements
journal, May 2019
- Andersen, Suzanne Z.; Čolić, Viktor; Yang, Sungeun
- Nature, Vol. 570, Issue 7762
Electrochemical Dinitrogen Reduction to Ammonia by Mo 2 N: Catalysis or Decomposition?
journal, April 2019
- Hu, Bo; Hu, Maowei; Seefeldt, Lance
- ACS Energy Letters, Vol. 4, Issue 5
The Difficulty of Proving Electrochemical Ammonia Synthesis
journal, October 2019
- Kibsgaard, Jakob; Nørskov, Jens K.; Chorkendorff, Ib
- ACS Energy Letters, Vol. 4, Issue 12
Electrochemical Nitrogen Reduction: Identification and Elimination of Contamination in Electrolyte
journal, August 2019
- Li, Laiquan; Tang, Cheng; Yao, Dazhi
- ACS Energy Letters, Vol. 4, Issue 9
Metal-Free B@ g -CN: Visible/Infrared Light-Driven Single Atom Photocatalyst Enables Spontaneous Dinitrogen Reduction to Ammonia
journal, August 2019
- Lv, Xingshuai; Wei, Wei; Li, Fengping
- Nano Letters, Vol. 19, Issue 9
Enabling electrochemical reduction of nitrogen to ammonia at ambient conditions through rational catalyst design
journal, January 2015
- Abghoui, Younes; Garden, Anna L.; Hlynsson, Valtýr Freyr
- Physical Chemistry Chemical Physics, Vol. 17, Issue 7
Catalytic conversion of nitrogen to ammonia by an iron model complex
journal, September 2013
- Anderson, John S.; Rittle, Jonathan; Peters, Jonas C.
- Nature, Vol. 501, Issue 7465
Characterization of an Fe≡N–NH 2 Intermediate Relevant to Catalytic N 2 Reduction to NH 3
journal, June 2015
- Anderson, John S.; Cutsail, George E.; Rittle, Jonathan
- Journal of the American Chemical Society, Vol. 137, Issue 24
A Synthetic Single-Site Fe Nitrogenase: High Turnover, Freeze-Quench 57 Fe Mössbauer Data, and a Hydride Resting State
journal, January 2016
- Del Castillo, Trevor J.; Thompson, Niklas B.; Peters, Jonas C.
- Journal of the American Chemical Society, Vol. 138, Issue 16
Electrochemical Barriers Made Simple
journal, June 2015
- Chan, Karen; Nørskov, Jens K.
- The Journal of Physical Chemistry Letters, Vol. 6, Issue 14
Potential Dependence of Electrochemical Barriers from ab Initio Calculations
journal, April 2016
- Chan, Karen; Nørskov, Jens K.
- The Journal of Physical Chemistry Letters, Vol. 7, Issue 9
Electrochemical Ammonia Synthesis—The Selectivity Challenge
journal, December 2016
- Singh, Aayush R.; Rohr, Brian A.; Schwalbe, Jay A.
- ACS Catalysis, Vol. 7, Issue 1
Theoretical Evaluation of Possible 2D Boron Monolayer in N 2 Electrochemical Conversion into Ammonia
journal, October 2018
- Liu, Chuangwei; Li, Qinye; Zhang, Jie
- The Journal of Physical Chemistry C, Vol. 122, Issue 44
A General Two‐Step Strategy–Based High‐Throughput Screening of Single Atom Catalysts for Nitrogen Fixation
journal, December 2018
- Ling, Chongyi; Ouyang, Yixin; Li, Qiang
- Small Methods, Vol. 3, Issue 9
Combining theory and experiment in electrocatalysis: Insights into materials design
journal, January 2017
- Seh, Zhi Wei; Kibsgaard, Jakob; Dickens, Colin F.
- Science, Vol. 355, Issue 6321
Rational design of electrocatalysts and photo(electro)catalysts for nitrogen reduction to ammonia (NH 3 ) under ambient conditions
journal, January 2018
- Guo, Chunxian; Ran, Jingrun; Vasileff, Anthony
- Energy & Environmental Science, Vol. 11, Issue 1
Achieving a Record-High Yield Rate of 120.9 μgNH3 mgcat.−1 h−1 for N 2 Electrochemical Reduction over Ru Single-Atom Catalysts
journal, August 2018
- Geng, Zhigang; Liu, Yan; Kong, Xiangdong
- Advanced Materials, Vol. 30, Issue 40
Atomically Dispersed Molybdenum Catalysts for Efficient Ambient Nitrogen Fixation
journal, January 2019
- Han, Lili; Liu, Xijun; Chen, Jinping
- Angewandte Chemie International Edition, Vol. 58, Issue 8