Transition-metal single atoms in nitrogen-doped graphenes as efficient active centers for water splitting: a theoretical study

Zhou, Yanan; Gao, Guoping; Li, Yan; Chu, Wei; Wang, Lin-Wang

doi:10.1039/c8cp06755d

Transition-metal single atoms in nitrogen-doped graphenes as efficient active centers for water splitting: a theoretical study

Journal Article · Tue Jan 08 23:00:00 EST 2019 · Physical Chemistry Chemical Physics. PCCP

DOI:https://doi.org/10.1039/c8cp06755d· OSTI ID:1543800

^[1]; Gao, Guoping ^[2]; ^[3]; ^[4]; Wang, Lin-Wang ^[2]

Sichuan Univ., Chengdu (China); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Xi’an Jiaotong Univ. (China)
Sichuan Univ., Chengdu (China)

Highly active single-atom catalysts (SACs) have recently been intensively studied for their potential in the hydrogen evolution reaction (HER) and the oxygen evolution reaction (OER). Due to the existence of many such SAC systems, a general understanding of the trend and designing principle is necessary to discover an optimal SAC system. In this work, by using density functional theory (DFT), we investigated a series of late single transition metals (TM = Fe, Co, Ni, Cu, and Pd) anchored on various N doped graphenes (xN–TM, x = 1–4) as electrocatalysts for both the HER and OER. Solvent effects were taken into account using an implicit continuum model. Our results reveal that the catalytic activity of SACs is determined by the local coordination number of N and TM in the catalysts. Among the considered catalysts, a low-coordinated Co site, i.e. a triple-coordinated Co, exhibits a high catalytic activity toward the HER with a calculated hydrogen adsorption free energy of –0.01 eV, whereas a high-coordinated Co center, i.e. a quadruple-coordinated Co is a promising candidate for the OER with a low computed overpotential of –0.39 V, which are comparable to those of noble metal catalysts, indicating superior HER and OER performance of N–Co co-doped graphenes. The results shed light on the potential applications of TM and N co-doped graphenes as efficient single-atom bifunctional catalysts for water splitting, thereby functioning as promising candidates for hydrogen/oxygen production.

View Accepted Manuscript (DOE)

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

Sponsoring Organization:: USDOE Office of Science (SC); USDOE Office of Energy Efficiency and Renewable Energy (EERE); Chinese Scholarship Council (CSC)

OSTI ID:: 1543800

Alternate ID(s):: OSTI ID: 1491783

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Journal Name: Physical Chemistry Chemical Physics. PCCP Journal Issue: 6 Vol. 21; ISSN 1463-9076; ISSN PPCPFQ

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

References (82)

Changing the Activity of Electrocatalysts for Oxygen Reduction by Tuning the Surface Electronic Structure Stamenkovic, Vojislav; Mun, Bongjin Simon; Mayrhofer, Karl J. J. Angewandte Chemie, Vol. 118, Issue 18 https://doi.org/10.1002/ange.200504386	journal	April 2006
Nanostructured Cobalt Oxide Clusters in Mesoporous Silica as Efficient Oxygen-Evolving Catalysts Jiao, Feng; Frei, Heinz Angewandte Chemie, Vol. 121, Issue 10 https://doi.org/10.1002/ange.200805534	journal	February 2009
Molybdenum Boride and Carbide Catalyze Hydrogen Evolution in both Acidic and Basic Solutions Vrubel, Heron; Hu, Xile Angewandte Chemie, Vol. 124, Issue 51 https://doi.org/10.1002/ange.201207111	journal	November 2012
Carbon Nanotubes Decorated with CoP Nanocrystals: A Highly Active Non-Noble-Metal Nanohybrid Electrocatalyst for Hydrogen Evolution Liu, Qian; Tian, Jingqi; Cui, Wei Angewandte Chemie, Vol. 126, Issue 26 https://doi.org/10.1002/ange.201404161	journal	May 2014
Surface Polarization Matters: Enhancing the Hydrogen-Evolution Reaction by Shrinking Pt Shells in Pt-Pd-Graphene Stack Structures Bai, Song; Wang, Chengming; Deng, Mingsen Angewandte Chemie, Vol. 126, Issue 45 https://doi.org/10.1002/ange.201406468	journal	August 2014
Atomically Dispersed Iron-Nitrogen Species as Electrocatalysts for Bifunctional Oxygen Evolution and Reduction Reactions Chen, Pengzuo; Zhou, Tianpei; Xing, Lili Angewandte Chemie, Vol. 129, Issue 2 https://doi.org/10.1002/ange.201610119	journal	December 2016
Changing the Activity of Electrocatalysts for Oxygen Reduction by Tuning the Surface Electronic Structure Stamenkovic, Vojislav; Mun, Bongjin Simon; Mayrhofer, Karl J. J. Angewandte Chemie International Edition, Vol. 45, Issue 18 https://doi.org/10.1002/anie.200504386	journal	April 2006
Nanostructured Cobalt Oxide Clusters in Mesoporous Silica as Efficient Oxygen-Evolving Catalysts Jiao, Feng; Frei, Heinz Angewandte Chemie International Edition, Vol. 48, Issue 10 https://doi.org/10.1002/anie.200805534	journal	February 2009
Molybdenum Boride and Carbide Catalyze Hydrogen Evolution in both Acidic and Basic Solutions Vrubel, Heron; Hu, Xile Angewandte Chemie International Edition, Vol. 51, Issue 51 https://doi.org/10.1002/anie.201207111	journal	November 2012
Carbon Nanotubes Decorated with CoP Nanocrystals: A Highly Active Non-Noble-Metal Nanohybrid Electrocatalyst for Hydrogen Evolution Liu, Qian; Tian, Jingqi; Cui, Wei Angewandte Chemie International Edition, Vol. 53, Issue 26 https://doi.org/10.1002/anie.201404161	journal	May 2014
Surface Polarization Matters: Enhancing the Hydrogen-Evolution Reaction by Shrinking Pt Shells in Pt-Pd-Graphene Stack Structures Bai, Song; Wang, Chengming; Deng, Mingsen Angewandte Chemie International Edition, Vol. 53, Issue 45 https://doi.org/10.1002/anie.201406468	journal	August 2014
Atomically Dispersed Iron-Nitrogen Species as Electrocatalysts for Bifunctional Oxygen Evolution and Reduction Reactions Chen, Pengzuo; Zhou, Tianpei; Xing, Lili Angewandte Chemie International Edition, Vol. 56, Issue 2 https://doi.org/10.1002/anie.201610119	journal	December 2016
Single-Atom Electrocatalysts Zhu, Chengzhou; Fu, Shaofang; Shi, Qiurong Angewandte Chemie International Edition, Vol. 56, Issue 45 https://doi.org/10.1002/anie.201703864	journal	October 2017
Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces Man, Isabela C.; Su, Hai‐Yan; Calle‐Vallejo, Federico ChemCatChem, Vol. 3, Issue 7 https://doi.org/10.1002/cctc.201000397	journal	March 2011
Trends in the Exchange Current for Hydrogen Evolution. Noerskov, J. K.; Bligaard, T.; Logadottir, A. ChemInform, Vol. 36, Issue 24 https://doi.org/10.1002/chin.200524023	journal	June 2005
Biomimetic Hydrogen Evolution: MoS2 Nanoparticles as Catalyst for Hydrogen Evolution Hinnemann, Berit; Moses, Poul Georg; Bonde, Jacob ChemInform, Vol. 36, Issue 25 https://doi.org/10.1002/chin.200525015	journal	June 2005
Semiempirical GGA-type density functional constructed with a long-range dispersion correction Grimme, Stefan Journal of Computational Chemistry, Vol. 27, Issue 15, p. 1787-1799 https://doi.org/10.1002/jcc.20495	journal	January 2006
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Enhanced hydrogen storage on Li-doped defective graphene with B substitution: A DFT study Zhou, Yanan; Chu, Wei; Jing, Fangli Applied Surface Science, Vol. 410 https://doi.org/10.1016/j.apsusc.2017.03.057	journal	July 2017
Metal-organic framework derived nitrogen-doped porous carbon@graphene sandwich-like structured composites as bifunctional electrocatalysts for oxygen reduction and evolution reactions Liu, Shengwen; Zhang, Haimin; Zhao, Qian Carbon, Vol. 106 https://doi.org/10.1016/j.carbon.2016.05.021	journal	September 2016
Bifunctional CoNx embedded graphene electrocatalysts for OER and ORR: A theoretical evaluation Zhang, Xilin; Yang, Zongxian; Lu, Zhansheng Carbon, Vol. 130 https://doi.org/10.1016/j.carbon.2017.12.121	journal	April 2018
Graphene oxide co-doped with nitrogen and sulfur and decorated with cobalt phosphide nanorods: An efficient hybrid catalyst for electrochemical hydrogen evolution Lin, Yan; Pan, Yuan; Zhang, Jun Electrochimica Acta, Vol. 222 https://doi.org/10.1016/j.electacta.2016.10.167	journal	December 2016
Oxygen reduction reaction mechanism on nitrogen-doped graphene: A density functional theory study Yu, Liang; Pan, Xiulian; Cao, Xiaoming Journal of Catalysis, Vol. 282, Issue 1 https://doi.org/10.1016/j.jcat.2011.06.015	journal	August 2011
N-doped graphene as catalysts for oxygen reduction and oxygen evolution reactions: Theoretical considerations Li, Mingtao; Zhang, Lipeng; Xu, Quan Journal of Catalysis, Vol. 314 https://doi.org/10.1016/j.jcat.2014.03.011	journal	May 2014
Computational screening of two-dimensional coordination polymers as efficient catalysts for oxygen evolution and reduction reaction Gao, Guoping; Waclawik, Eric R.; Du, Aijun Journal of Catalysis, Vol. 352 https://doi.org/10.1016/j.jcat.2017.06.032	journal	August 2017
Carbon nanocomposite catalysts for oxygen reduction and evolution reactions: From nitrogen doping to transition-metal addition Wu, Gang; Santandreu, Ana; Kellogg, William Nano Energy, Vol. 29 https://doi.org/10.1016/j.nanoen.2015.12.032	journal	November 2016
Role of renewable energy sources in environmental protection: A review Panwar, N. L.; Kaushik, S. C.; Kothari, Surendra Renewable and Sustainable Energy Reviews, Vol. 15, Issue 3 https://doi.org/10.1016/j.rser.2010.11.037	journal	April 2011
Activating Inert Basal Planes of MoS ₂ for Hydrogen Evolution Reaction through the Formation of Different Intrinsic Defects Ouyang, Yixin; Ling, Chongyi; Chen, Qian Chemistry of Materials, Vol. 28, Issue 12 https://doi.org/10.1021/acs.chemmater.6b01395	journal	June 2016
In Situ Photochemical Activation of Sulfate for Enhanced Degradation of Organic Pollutants in Water Liu, Guoshuai; You, Shijie; Tan, Yang Environmental Science & Technology, Vol. 51, Issue 4 https://doi.org/10.1021/acs.est.6b05090	journal	February 2017
The Role of Transition Metal and Nitrogen in Metal–N–C Composites for Hydrogen Evolution Reaction at Universal pHs Zhang, Lulu; Liu, Wen; Dou, Yubing The Journal of Physical Chemistry C, Vol. 120, Issue 51 https://doi.org/10.1021/acs.jpcc.6b11782	journal	December 2016
Nanosheet Supported Single-Metal Atom Bifunctional Catalyst for Overall Water Splitting Ling, Chongyi; Shi, Li; Ouyang, Yixin Nano Letters, Vol. 17, Issue 8 https://doi.org/10.1021/acs.nanolett.7b02518	journal	July 2017
Nitrogen-Doped Graphene on Transition Metal Substrates as Efficient Bifunctional Catalysts for Oxygen Reduction and Oxygen Evolution Reactions Zhou, Si; Liu, Nanshu; Wang, Zhiyu ACS Applied Materials & Interfaces, Vol. 9, Issue 27 https://doi.org/10.1021/acsami.7b05755	journal	June 2017
Low-Overpotential High-Activity Mixed Manganese and Ruthenium Oxide Electrocatalysts for Oxygen Evolution Reaction in Alkaline Media Browne, Michelle P.; Nolan, Hugo; Duesberg, Georg S. ACS Catalysis, Vol. 6, Issue 4 https://doi.org/10.1021/acscatal.5b02069	journal	March 2016
Carbon-Based Electrocatalysts for Hydrogen and Oxygen Evolution Reactions Zhang, Lulu; Xiao, Jin; Wang, Haiyan ACS Catalysis, Vol. 7, Issue 11 https://doi.org/10.1021/acscatal.7b02718	journal	October 2017
Highly Ordered Mesoporous Bimetallic Phosphides as Efficient Oxygen Evolution Electrocatalysts Fu, Shaofang; Zhu, Chengzhou; Song, Junhua ACS Energy Letters, Vol. 1, Issue 4 https://doi.org/10.1021/acsenergylett.6b00408	journal	September 2016
Elongated Silicon–Carbon Bonds at Graphene Edges Chen, Qu; Robertson, Alex W.; He, Kuang ACS Nano, Vol. 10, Issue 1 https://doi.org/10.1021/acsnano.5b06050	journal	November 2015
Cobalt and Nitrogen Codoped Graphene with Inserted Carbon Nanospheres as an Efficient Bifunctional Electrocatalyst for Oxygen Reduction and Evolution Qiao, Xiaochang; Liao, Shijun; Zheng, Ruiping ACS Sustainable Chemistry & Engineering, Vol. 4, Issue 8 https://doi.org/10.1021/acssuschemeng.6b00451	journal	July 2016
Single-Atom Catalysts: A New Frontier in Heterogeneous Catalysis Yang, Xiao-Feng; Wang, Aiqin; Qiao, Botao Accounts of Chemical Research, Vol. 46, Issue 8 https://doi.org/10.1021/ar300361m	journal	April 2013
Electrochemical Energy Storage for Green Grid Yang, Zhenguo; Zhang, Jianlu; Kintner-Meyer, Michael C. W. Chemical Reviews, Vol. 111, Issue 5, p. 3577-3613 https://doi.org/10.1021/cr100290v	journal	May 2011
Biomimetic Hydrogen Evolution: MoS ₂ Nanoparticles as Catalyst for Hydrogen Evolution Hinnemann, Berit; Moses, Poul Georg; Bonde, Jacob Journal of the American Chemical Society, Vol. 127, Issue 15 https://doi.org/10.1021/ja0504690	journal	April 2005
Strongly Coupled Inorganic/Nanocarbon Hybrid Materials for Advanced Electrocatalysis Liang, Yongye; Li, Yanguang; Wang, Hailiang Journal of the American Chemical Society, Vol. 135, Issue 6 https://doi.org/10.1021/ja3089923	journal	January 2013
Photochemical Water Oxidation by Crystalline Polymorphs of Manganese Oxides: Structural Requirements for Catalysis Robinson, David M.; Go, Yong Bok; Mui, Michelle Journal of the American Chemical Society, Vol. 135, Issue 9 https://doi.org/10.1021/ja310286h	journal	February 2013
Mixed Close-Packed Cobalt Molybdenum Nitrides as Non-noble Metal Electrocatalysts for the Hydrogen Evolution Reaction Cao, Bingfei; Veith, Gabriel M.; Neuefeind, Joerg C. Journal of the American Chemical Society, Vol. 135, Issue 51 https://doi.org/10.1021/ja4081056	journal	December 2013
Self-Supported Nanoporous Cobalt Phosphide Nanowire Arrays: An Efficient 3D Hydrogen-Evolving Cathode over the Wide Range of pH 0–14 Tian, Jingqi; Liu, Qian; Asiri, Abdullah M. Journal of the American Chemical Society, Vol. 136, Issue 21 https://doi.org/10.1021/ja503372r	journal	May 2014
Identification of Highly Active Fe Sites in (Ni,Fe)OOH for Electrocatalytic Water Splitting Friebel, Daniel; Louie, Mary W.; Bajdich, Michal Journal of the American Chemical Society, Vol. 137, Issue 3 https://doi.org/10.1021/ja511559d	journal	January 2015
In situ Cobalt–Cobalt Oxide/N-Doped Carbon Hybrids As Superior Bifunctional Electrocatalysts for Hydrogen and Oxygen Evolution Jin, Haiyan; Wang, Jing; Su, Diefeng Journal of the American Chemical Society, Vol. 137, Issue 7 https://doi.org/10.1021/ja5127165	journal	February 2015
C and N Hybrid Coordination Derived Co–C–N Complex as a Highly Efficient Electrocatalyst for Hydrogen Evolution Reaction Wang, Zhong-Li; Hao, Xian-Feng; Jiang, Zheng Journal of the American Chemical Society, Vol. 137, Issue 48 https://doi.org/10.1021/jacs.5b09021	journal	November 2015
Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode Nørskov, J. K.; Rossmeisl, J.; Logadottir, A. The Journal of Physical Chemistry B, Vol. 108, Issue 46 https://doi.org/10.1021/jp047349j	journal	November 2004
Catalytic Properties of Transition Metal–N ₄ Moieties in Graphene for the Oxygen Reduction Reaction: Evidence of Spin-Dependent Mechanisms Orellana, Walter The Journal of Physical Chemistry C, Vol. 117, Issue 19 https://doi.org/10.1021/jp4002115	journal	May 2013
Oxidation and Photo-Oxidation of Water on TiO ₂ Surface Valdés, Á.; Qu, Z. -W.; Kroes, G. -J. The Journal of Physical Chemistry C, Vol. 112, Issue 26 https://doi.org/10.1021/jp711929d	journal	June 2008
Theoretical Study of Solvent Effects on the Platinum-Catalyzed Oxygen Reduction Reaction Sha, Yao; Yu, Ted H.; Liu, Yi The Journal of Physical Chemistry Letters, Vol. 1, Issue 5 https://doi.org/10.1021/jz9003153	journal	February 2010
Nitrogen-Doped Graphene: Efficient Growth, Structure, and Electronic Properties Usachov, D.; Vilkov, O.; Grüneis, A. Nano Letters, Vol. 11, Issue 12 https://doi.org/10.1021/nl2031037	journal	December 2011
Tuning the MoS ₂ Edge-Site Activity for Hydrogen Evolution via Support Interactions Tsai, Charlie; Abild-Pedersen, Frank; Nørskov, Jens K. Nano Letters, Vol. 14, Issue 3 https://doi.org/10.1021/nl404444k	journal	February 2014
Powering the planet with solar fuel Gray, Harry B. Nature Chemistry, Vol. 1, Issue 1 https://doi.org/10.1038/nchem.141	journal	April 2009
Atomically isolated nickel species anchored on graphitized carbon for efficient hydrogen evolution electrocatalysis Fan, Lili; Liu, Peng Fei; Yan, Xuecheng Nature Communications, Vol. 7, Issue 1 https://doi.org/10.1038/ncomms10667	journal	February 2016
Nanoscale nickel oxide/nickel heterostructures for active hydrogen evolution electrocatalysis Gong, Ming; Zhou, Wu; Tsai, Mon-Che Nature Communications, Vol. 5, Issue 1 https://doi.org/10.1038/ncomms5695	journal	August 2014
Electrodeposition of hierarchically structured three-dimensional nickel–iron electrodes for efficient oxygen evolution at high current densities Lu, Xunyu; Zhao, Chuan Nature Communications, Vol. 6, Issue 1 https://doi.org/10.1038/ncomms7616	journal	March 2015
Bifunctional non-noble metal oxide nanoparticle electrocatalysts through lithium-induced conversion for overall water splitting Wang, Haotian; Lee, Hyun-Wook; Deng, Yong Nature Communications, Vol. 6, Issue 1 https://doi.org/10.1038/ncomms8261	journal	June 2015
Atomic cobalt on nitrogen-doped graphene for hydrogen generation Fei, Huilong; Dong, Juncai; Arellano-Jiménez, M. Josefina Nature Communications, Vol. 6, Issue 1 https://doi.org/10.1038/ncomms9668	journal	October 2015
High-resolution X-ray luminescence extension imaging Ou, Xiangyu; Qin, Xian; Huang, Bolong Nature, Vol. 590, Issue 7846 https://doi.org/10.1038/s41586-021-03251-6	journal	February 2021
Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect Tatemizo, Nobuyuki; Imada, Saki; Okahara, Kizuna Scientific Reports, Vol. 10, Issue 1 https://doi.org/10.1038/s41598-020-58835-5	journal	February 2020
A universal principle for a rational design of single-atom electrocatalysts Xu, Haoxiang; Cheng, Daojian; Cao, Dapeng Nature Catalysis, Vol. 1, Issue 5 https://doi.org/10.1038/s41929-018-0063-z	journal	April 2018
Water oxidation on a mononuclear manganese heterogeneous catalyst Guan, Jingqi; Duan, Zhiyao; Zhang, Fuxiang Nature Catalysis, Vol. 1, Issue 11 https://doi.org/10.1038/s41929-018-0158-6	journal	October 2018
Platinum nanoparticles strongly associated with graphitic carbon nitride as efficient co-catalysts for photocatalytic hydrogen evolution under visible light Shiraishi, Yasuhiro; Kofuji, Yusuke; Kanazawa, Shunsuke Chem. Commun., Vol. 50, Issue 96 https://doi.org/10.1039/C4CC06960A	journal	January 2014
Metal-free B-doped graphene with efficient electrocatalytic activity for hydrogen evolution reaction Sathe, Bhaskar R.; Zou, Xiaoxin; Asefa, Tewodros Catal. Sci. Technol., Vol. 4, Issue 7 https://doi.org/10.1039/C4CY00075G	journal	January 2014
Nanocarbon-intercalated and Fe–N-codoped graphene as a highly active noble-metal-free bifunctional electrocatalyst for oxygen reduction and evolution He, Daping; Xiong, Yuli; Yang, Jinlong Journal of Materials Chemistry A, Vol. 5, Issue 5 https://doi.org/10.1039/C5TA09232A	journal	January 2017
Transition metal/nitrogen dual-doped mesoporous graphene-like carbon nanosheets for the oxygen reduction and evolution reactions Liu, Xiaobo; Amiinu, Ibrahim Saana; Liu, Shaojun Nanoscale, Vol. 8, Issue 27 https://doi.org/10.1039/C6NR03247H	journal	January 2016
Phosphorus doped single wall carbon nanotubes loaded with nanoparticles of iron phosphide and iron carbide for efficient hydrogen evolution Lv, Cuncai; Yang, Qianpeng; Huang, Qingli Journal of Materials Chemistry A, Vol. 4, Issue 34 https://doi.org/10.1039/C6TA04329A	journal	January 2016
Understanding the activity and selectivity of single atom catalysts for hydrogen and oxygen evolution via ab initial study Gao, Guoping; Bottle, Steven; Du, Aijun Catalysis Science & Technology, Vol. 8, Issue 4 https://doi.org/10.1039/C7CY02463K	journal	January 2018
Recent developments of molybdenum and tungsten sulfides as hydrogen evolution catalysts Merki, Daniel; Hu, Xile Energy & Environmental Science, Vol. 4, Issue 10, 3878 https://doi.org/10.1039/c1ee01970h	journal	January 2011
Resistance and polarization losses in aqueous buffer–membrane electrolytes for water-splitting photoelectrochemical cells Hernández-Pagán, Emil A.; Vargas-Barbosa, Nella M.; Wang, TsingHai Energy & Environmental Science, Vol. 5, Issue 6 https://doi.org/10.1039/c2ee03422k	journal	January 2012
Ni3S2 nanorods/Ni foam composite electrode with low overpotential for electrocatalytic oxygen evolution Zhou, Weijia; Wu, Xue-Jun; Cao, Xiehong Energy & Environmental Science, Vol. 6, Issue 10 https://doi.org/10.1039/c3ee41572d	journal	January 2013
Metal-dispersed porous graphene for hydrogen storage Reunchan, Pakpoom; Jhi, Seung-Hoon Applied Physics Letters, Vol. 98, Issue 9 https://doi.org/10.1063/1.3560468	journal	February 2011
Rationale for mixing exact exchange with density functional approximations Perdew, John P.; Ernzerhof, Matthias; Burke, Kieron The Journal of Chemical Physics, Vol. 105, Issue 22, p. 9982-9985 https://doi.org/10.1063/1.472933	journal	December 1996
Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways Mathew, Kiran; Sundararaman, Ravishankar; Letchworth-Weaver, Kendra The Journal of Chemical Physics, Vol. 140, Issue 8 https://doi.org/10.1063/1.4865107	journal	February 2014
Electrochemical tuning of vertically aligned MoS2 nanofilms and its application in improving hydrogen evolution reaction Wang, H.; Lu, Z.; Xu, S. Proceedings of the National Academy of Sciences, Vol. 110, Issue 49 https://doi.org/10.1073/pnas.1316792110	journal	November 2013
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
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Effect of Strain on the Reactivity of Metal Surfaces Mavrikakis, M.; Hammer, B.; Nørskov, J. K. Physical Review Letters, Vol. 81, Issue 13 https://doi.org/10.1103/PhysRevLett.81.2819	journal	September 1998
Trends in the Exchange Current for Hydrogen Evolution Nørskov, J. K.; Bligaard, T.; Logadottir, A. Journal of The Electrochemical Society, Vol. 152, Issue 3 https://doi.org/10.1149/1.1856988	journal	January 2005
Effect of the Transition Metal on Metal–Nitrogen–Carbon Catalysts for the Hydrogen Evolution Reaction Morozan, Adina; Goellner, Vincent; Nedellec, Yannig Journal of The Electrochemical Society, Vol. 162, Issue 9 https://doi.org/10.1149/2.0051511jes	journal	January 2015

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