-
1
-
-
64249099084
-
Iron-based catalysts with improved oxygen reduction activity in polymer electrolyte fuel cells
-
Lefevre, M.; Proietti, E.; Jaouen, F.; Dodelet, J.-P. Iron-based catalysts with improved oxygen reduction activity in polymer electrolyte fuel cells Science 2009, 324, 71-74 10.1126/science.1170051
-
(2009)
Science
, vol.324
, pp. 71-74
-
-
Lefevre, M.1
Proietti, E.2
Jaouen, F.3
Dodelet, J.-P.4
-
2
-
-
79955405239
-
High-performance electrocatalysts for oxygen reduction derived from polyaniline, iron, and cobalt
-
Wu, G.; More, K. L.; Johnston, C. M.; Zelenay, P. High-performance electrocatalysts for oxygen reduction derived from polyaniline, iron, and cobalt Science 2011, 332, 443-447 10.1126/science.1200832
-
(2011)
Science
, vol.332
, pp. 443-447
-
-
Wu, G.1
More, K.L.2
Johnston, C.M.3
Zelenay, P.4
-
3
-
-
79959577135
-
Design principles for oxygen-reduction activity on perovskite oxide catalysts for fuel cells and metal-air batteries
-
Suntivich, J.; Gasteiger, H. A.; Yabuuchi, N.; Nakanishi, H.; Goodenough, J. B.; Shao-Horn, Y. Design principles for oxygen-reduction activity on perovskite oxide catalysts for fuel cells and metal-air batteries Nat. Chem. 2011, 3, 546-550 10.1038/nchem.1069
-
(2011)
Nat. Chem.
, vol.3
, pp. 546-550
-
-
Suntivich, J.1
Gasteiger, H.A.2
Yabuuchi, N.3
Nakanishi, H.4
Goodenough, J.B.5
Shao-Horn, Y.6
-
4
-
-
84960187730
-
A metal-organic framework-derived bifunctional oxygen electrocatalyst
-
Xia, B. Y.; Yan, Y.; Li, N.; Wu, H. B.; Lou, X. W.; Wang, X. A metal-organic framework-derived bifunctional oxygen electrocatalyst Nat. Energy 2016, 1, 15006 10.1038/nenergy.2015.6
-
(2016)
Nat. Energy
, vol.1
, pp. 15006
-
-
Xia, B.Y.1
Yan, Y.2
Li, N.3
Wu, H.B.4
Lou, X.W.5
Wang, X.6
-
5
-
-
84906546981
-
High-performance Ag-Co alloy catalysts for electrochemical oxygen reduction
-
Holewinski, A.; Idrobo, J. C.; Linic, S. High-performance Ag-Co alloy catalysts for electrochemical oxygen reduction Nat. Chem. 2014, 6, 828-834 10.1038/nchem.2032
-
(2014)
Nat. Chem.
, vol.6
, pp. 828-834
-
-
Holewinski, A.1
Idrobo, J.C.2
Linic, S.3
-
6
-
-
84939773669
-
Identification of catalytic sites for oxygen reduction in iron- and nitrogen-doped graphene materials
-
Zitolo, A.; Goellner, V.; Armel, V.; Sougrati, M.-T.; Mineva, T.; Stievano, L.; Fonda, E.; Jaouen, F. Identification of catalytic sites for oxygen reduction in iron- and nitrogen-doped graphene materials Nat. Mater. 2015, 14, 937-942 10.1038/nmat4367
-
(2015)
Nat. Mater.
, vol.14
, pp. 937-942
-
-
Zitolo, A.1
Goellner, V.2
Armel, V.3
Sougrati, M.-T.4
Mineva, T.5
Stievano, L.6
Fonda, E.7
Jaouen, F.8
-
7
-
-
77958485184
-
Oxygen reduction in nanoporous metalCionic liquid composite electrocatalysts
-
Snyder, J.; Fujita, T.; Chen, M. W.; Erlebacher, J. Oxygen reduction in nanoporous metalCionic liquid composite electrocatalysts Nat. Mater. 2010, 9, 904-907 10.1038/nmat2878
-
(2010)
Nat. Mater.
, vol.9
, pp. 904-907
-
-
Snyder, J.1
Fujita, T.2
Chen, M.W.3
Erlebacher, J.4
-
8
-
-
80053050322
-
4 nanocrystals on graphene as a synergistic catalyst for oxygen reduction reaction
-
4 nanocrystals on graphene as a synergistic catalyst for oxygen reduction reaction Nat. Mater. 2011, 10, 780-786 10.1038/nmat3087
-
(2011)
Nat. Mater.
, vol.10
, pp. 780-786
-
-
Liang, Y.1
Li, Y.2
Wang, H.3
Zhou, J.4
Wang, J.5
Regier, T.6
Dai, H.7
-
9
-
-
84929271425
-
A metal-free bifunctional electrocatalyst for oxygen reduction and oxygen evolution reactions
-
Zhang, J.; Zhao, Z.; Xia, Z.; Dai, L. A metal-free bifunctional electrocatalyst for oxygen reduction and oxygen evolution reactions Nat. Nanotechnol. 2015, 10, 444-452 10.1038/nnano.2015.48
-
(2015)
Nat. Nanotechnol.
, vol.10
, pp. 444-452
-
-
Zhang, J.1
Zhao, Z.2
Xia, Z.3
Dai, L.4
-
10
-
-
0035891321
-
Materials for fuel-cell technologies
-
Steele, B. C. H.; Heinzel, A. Materials for fuel-cell technologies Nature 2001, 414, 345-352 10.1038/35104620
-
(2001)
Nature
, vol.414
, pp. 345-352
-
-
Steele, B.C.H.1
Heinzel, A.2
-
11
-
-
30544440495
-
Structures, physicochemical properties and oxygen reduction activities of carbons derived from ferrocene-poly(furfuryl alcohol) mixtures
-
Ozaki, J.; Nozawa, K.; Yamada, K.; Uchiyama, Y.; Yoshimoto, Y.; Furuichi, A.; Yokoyama, T.; Oya, A.; Brown, L. J.; Cashion, J. D. Structures, physicochemical properties and oxygen reduction activities of carbons derived from ferrocene-poly(furfuryl alcohol) mixtures J. Appl. Electrochem. 2006, 36, 239 10.1007/s10800-005-9054-2
-
(2006)
J. Appl. Electrochem.
, vol.36
, pp. 239
-
-
Ozaki, J.1
Nozawa, K.2
Yamada, K.3
Uchiyama, Y.4
Yoshimoto, Y.5
Furuichi, A.6
Yokoyama, T.7
Oya, A.8
Brown, L.J.9
Cashion, J.D.10
-
12
-
-
59849084114
-
Nitrogen-doped carbon nanotube arrays with high electrocatalytic activity for oxygen reduction
-
Gong, K. P.; Du, F.; Xia, Z. H.; Durstock, M.; Dai, L. M. Nitrogen-doped carbon nanotube arrays with high electrocatalytic activity for oxygen reduction Science 2009, 323, 760-764 10.1126/science.1168049
-
(2009)
Science
, vol.323
, pp. 760-764
-
-
Gong, K.P.1
Du, F.2
Xia, Z.H.3
Durstock, M.4
Dai, L.M.5
-
13
-
-
77649252756
-
The role of Fe in the preparation of carbon alloy cathode catalysts
-
Nabae, Y.; Malon, M.; Lyth, S. M.; Moriya, S.; Matsubayashi, K.; Islam, N.; Kuroki, S.; Kakimoto, M.; Ozaki, J.; Miyata, S. The role of Fe in the preparation of carbon alloy cathode catalysts ECS Trans. 2009, 25, 463-467 10.1149/1.3210596
-
(2009)
ECS Trans.
, vol.25
, pp. 463-467
-
-
Nabae, Y.1
Malon, M.2
Lyth, S.M.3
Moriya, S.4
Matsubayashi, K.5
Islam, N.6
Kuroki, S.7
Kakimoto, M.8
Ozaki, J.9
Miyata, S.10
-
14
-
-
84957572813
-
Electron Transfer and Catalytic Mechanism of Organic Molecule-Adsorbed Graphene Nanoribbons as Efficient Catalysts for Oxygen Reduction and Evolution Reactions
-
Zhao, Z. H.; Zhang, L. P.; Xia, Z. H. Electron Transfer and Catalytic Mechanism of Organic Molecule-Adsorbed Graphene Nanoribbons as Efficient Catalysts for Oxygen Reduction and Evolution Reactions J. Phys. Chem. C 2016, 120, 2166-2175 10.1021/acs.jpcc.5b09611
-
(2016)
J. Phys. Chem. C
, vol.120
, pp. 2166-2175
-
-
Zhao, Z.H.1
Zhang, L.P.2
Xia, Z.H.3
-
15
-
-
84954511370
-
Design Principles for Heteroatom-Doped Carbon Nanomaterials as Highly Effi cient Catalysts for Fuel Cells and Metal-Air Batteries
-
Zhao, Z. H.; Li, M. T.; Zhang, L. P.; Dai, L. M.; Xia, Z. H. Design Principles for Heteroatom-Doped Carbon Nanomaterials as Highly Effi cient Catalysts for Fuel Cells and Metal-Air Batteries Adv. Mater. 2015, 27, 6834-6840 10.1002/adma.201503211
-
(2015)
Adv. Mater.
, vol.27
, pp. 6834-6840
-
-
Zhao, Z.H.1
Li, M.T.2
Zhang, L.P.3
Dai, L.M.4
Xia, Z.H.5
-
16
-
-
79958739975
-
Mechanisms of Oxygen Reduction Reaction on Nitrogen-Doped Graphene for Fuel Cells
-
Zhang, L. P.; Xia, Z. H. Mechanisms of Oxygen Reduction Reaction on Nitrogen-Doped Graphene for Fuel Cells J. Phys. Chem. C 2011, 115, 11170-11176 10.1021/jp201991j
-
(2011)
J. Phys. Chem. C
, vol.115
, pp. 11170-11176
-
-
Zhang, L.P.1
Xia, Z.H.2
-
17
-
-
84960088038
-
Design Principles for Dual-Element-Doped Carbon Nanomaterials as Efficient Bifunctional Catalysts for Oxygen Reduction and Evolution Reactions
-
Zhao, Z. H.; Xia, Z. H. Design Principles for Dual-Element-Doped Carbon Nanomaterials as Efficient Bifunctional Catalysts for Oxygen Reduction and Evolution Reactions ACS Catal. 2016, 6, 1553-1558 10.1021/acscatal.5b02731
-
(2016)
ACS Catal.
, vol.6
, pp. 1553-1558
-
-
Zhao, Z.H.1
Xia, Z.H.2
-
18
-
-
46749089543
-
Development of high performance carbon composite catalyst for oxygen reduction reaction in PEM Proton Exchange Membrane fuel cells
-
Nallathambi, V.; Lee, J. W.; Kumaraguru, S. P.; Wu, G.; Popov, B. N. Development of high performance carbon composite catalyst for oxygen reduction reaction in PEM Proton Exchange Membrane fuel cells J. Power Sources 2008, 183, 34-42 10.1016/j.jpowsour.2008.05.020
-
(2008)
J. Power Sources
, vol.183
, pp. 34-42
-
-
Nallathambi, V.1
Lee, J.W.2
Kumaraguru, S.P.3
Wu, G.4
Popov, B.N.5
-
19
-
-
84898017065
-
Highly durable Pt-free fuel cell catalysts prepared by multi-step pyrolysis of Fe phthalocyanine and phenolic resin
-
Nabae, Y.; Sonoda, M.; Yamauchi, C.; Hosaka, Y.; Isoda, A.; Aoki, T. Highly durable Pt-free fuel cell catalysts prepared by multi-step pyrolysis of Fe phthalocyanine and phenolic resin Catal. Sci. Technol. 2014, 4, 1400-1406 10.1039/C4CY00119B
-
(2014)
Catal. Sci. Technol.
, vol.4
, pp. 1400-1406
-
-
Nabae, Y.1
Sonoda, M.2
Yamauchi, C.3
Hosaka, Y.4
Isoda, A.5
Aoki, T.6
-
20
-
-
77953128776
-
Preparation of carbon alloy catalysts for polymer electrolyte fuel cells from nitrogen-containing rigid-rod polymers
-
Chokai, M.; Taniguchi, M.; Moriya, S.; Matsubayashi, K.; Shinoda, T.; Nabae, Y.; Kuroki, S.; Hayakawa, T.; Kakimoto, M.; Ozaki, J.; Miyata, S. Preparation of carbon alloy catalysts for polymer electrolyte fuel cells from nitrogen-containing rigid-rod polymers J. Power Sources 2010, 195, 5947-5951 10.1016/j.jpowsour.2010.01.012
-
(2010)
J. Power Sources
, vol.195
, pp. 5947-5951
-
-
Chokai, M.1
Taniguchi, M.2
Moriya, S.3
Matsubayashi, K.4
Shinoda, T.5
Nabae, Y.6
Kuroki, S.7
Hayakawa, T.8
Kakimoto, M.9
Ozaki, J.10
Miyata, S.11
-
21
-
-
84907811277
-
Highly selective two-electron oxygen reduction catalyzed by mesoporous nitrogen-doped carbon
-
Park, J.; Nabae, Y.; Hayakawa, T.; Kakimoto, M. Highly selective two-electron oxygen reduction catalyzed by mesoporous nitrogen-doped carbon ACS Catal. 2014, 4, 3749-3754 10.1021/cs5008206
-
(2014)
ACS Catal.
, vol.4
, pp. 3749-3754
-
-
Park, J.1
Nabae, Y.2
Hayakawa, T.3
Kakimoto, M.4
-
22
-
-
85027919748
-
High-yield electrosynthesis of hydrogen peroxide from oxygen reduction by hierarchically porous carbon
-
Liu, Y.; Quan, X.; Fan, X.; Wang, H.; Chen, S. High-yield electrosynthesis of hydrogen peroxide from oxygen reduction by hierarchically porous carbon Angew. Chem., Int. Ed. 2015, 54, 6837-6841 10.1002/anie.201502396
-
(2015)
Angew. Chem., Int. Ed.
, vol.54
, pp. 6837-6841
-
-
Liu, Y.1
Quan, X.2
Fan, X.3
Wang, H.4
Chen, S.5
-
23
-
-
84857843855
-
Mesoporous nitrogen-doped carbon for the electrocatalytic synthesis of hydrogen peroxide
-
Fellinger, T.-P.; Hasché, F.; Strasser, P.; Antonietti, M. Mesoporous nitrogen-doped carbon for the electrocatalytic synthesis of hydrogen peroxide J. Am. Chem. Soc. 2012, 134, 4072-4075 10.1021/ja300038p
-
(2012)
J. Am. Chem. Soc.
, vol.134
, pp. 4072-4075
-
-
Fellinger, T.-P.1
Hasché, F.2
Strasser, P.3
Antonietti, M.4
-
24
-
-
84941065141
-
Kinetic approach to investigate the mechanistic pathways of oxygen reduction reaction on Fe-containing N-doped carbon catalysts
-
Muthukrishnan, A.; Nabae, Y.; Okajima, T.; Ohsaka, T. Kinetic approach to investigate the mechanistic pathways of oxygen reduction reaction on Fe-containing N-doped carbon catalysts ACS Catal. 2015, 5, 5194-5202 10.1021/acscatal.5b00397
-
(2015)
ACS Catal.
, vol.5
, pp. 5194-5202
-
-
Muthukrishnan, A.1
Nabae, Y.2
Okajima, T.3
Ohsaka, T.4
-
27
-
-
0042970145
-
You have full text access to this content Direct and Continuous Production of Hydrogen Peroxide with 93% Selectivity Using a Fuel-Cell System
-
Yamanaka, I.; Onizawa, T.; Takenaka, K.; Otsuka, S. You have full text access to this content Direct and Continuous Production of Hydrogen Peroxide with 93% Selectivity Using a Fuel-Cell System Angew. Chem., Int. Ed. 2003, 42, 3653-3655 10.1002/anie.200351343
-
(2003)
Angew. Chem., Int. Ed.
, vol.42
, pp. 3653-3655
-
-
Yamanaka, I.1
Onizawa, T.2
Takenaka, K.3
Otsuka, S.4
-
29
-
-
69549111451
-
2 detected by rotating ring-disk electrode
-
2 detected by rotating ring-disk electrode J. Phys. Chem. C 2009, 113, 15433-15443 10.1021/jp900838x
-
(2009)
J. Phys. Chem. C
, vol.113
, pp. 15433-15443
-
-
Jaouen, F.1
-
30
-
-
84990059475
-
Estimation of the Inherent Kinetic Parameters for Oxygen Reduction over a Pt-Free Cathode Catalyst by Resolving the Quasi-Four-Electron Reduction
-
Muthukrishnan, A.; Nabae, Y. Estimation of the Inherent Kinetic Parameters for Oxygen Reduction over a Pt-Free Cathode Catalyst by Resolving the Quasi-Four-Electron Reduction J. Phys. Chem. C 2016, 120, 22515-22525 10.1021/acs.jpcc.6b07905
-
(2016)
J. Phys. Chem. C
, vol.120
, pp. 22515-22525
-
-
Muthukrishnan, A.1
Nabae, Y.2
-
31
-
-
72249085592
-
Bifunctional Oxygen Reduction Reaction Mechanism on Non-Platinum Catalysts Derived from Pyrolyzed Porphyrins
-
Olson, T. S.; Pylypenko, S.; Fulghum, J. E.; Atanassov, P. Bifunctional Oxygen Reduction Reaction Mechanism on Non-Platinum Catalysts Derived from Pyrolyzed Porphyrins J. Electrochem. Soc. 2010, 157, B54-B63 10.1149/1.3248003
-
(2010)
J. Electrochem. Soc.
, vol.157
, pp. B54-B63
-
-
Olson, T.S.1
Pylypenko, S.2
Fulghum, J.E.3
Atanassov, P.4
-
32
-
-
84864813925
-
2
-
2 Appl. Catal., B 2012, 126, 208-214 10.1016/j.apcatb.2012.06.031
-
(2012)
Appl. Catal., B
, vol.126
, pp. 208-214
-
-
Lee, Y.H.1
Li, F.2
Chang, K.H.3
Hu, C.C.4
Ohsaka, T.5
-
34
-
-
84949117584
-
Active sites and mechanisms for oxygen reduction reaction on nitrogen-doped carbon alloy catalysts: Stone-Wales defect and curvature effect
-
Chai, G. L.; Hou, Z. F.; Shu, D. J.; Ikeda, T.; Terakura, K. Active sites and mechanisms for oxygen reduction reaction on nitrogen-doped carbon alloy catalysts: Stone-Wales defect and curvature effect J. Am. Chem. Soc. 2014, 136, 13629-13640 10.1021/ja502646c
-
(2014)
J. Am. Chem. Soc.
, vol.136
, pp. 13629-13640
-
-
Chai, G.L.1
Hou, Z.F.2
Shu, D.J.3
Ikeda, T.4
Terakura, K.5
-
35
-
-
33750617000
-
Hydrogen peroxide synthesis: An outlook beyond the anthraquinone process
-
Campos-Martin, J. M.; Blanco-Brieva, G.; Fierro, J. L. G. Hydrogen peroxide synthesis: An outlook beyond the anthraquinone process Angew. Chem., Int. Ed. 2006, 45, 6962-6984 10.1002/anie.200503779
-
(2006)
Angew. Chem., Int. Ed.
, vol.45
, pp. 6962-6984
-
-
Campos-Martin, J.M.1
Blanco-Brieva, G.2
Fierro, J.L.G.3
-
36
-
-
84888206104
-
2 production through rational electrocatalyst design
-
2 production through rational electrocatalyst design Nat. Mater. 2013, 12, 1137-1143 10.1038/nmat3795
-
(2013)
Nat. Mater.
, vol.12
, pp. 1137-1143
-
-
Siahrostami, S.1
Verdaguer-Casadevall, A.2
Karamad, M.3
Deiana, D.4
Malacrida, P.5
Wickman, B.6
Escudero-Escribano, M.7
Paoli, E.A.8
Frydendal, R.9
Hansen, T.W.10
Chorkendorff, I.11
Stephens, I.E.L.12
Rossmeisl, J.13
-
37
-
-
84896339164
-
2: Enhancing activity and selectivity by electrocatalytic site engineering
-
2: enhancing activity and selectivity by electrocatalytic site engineering Nano Lett. 2014, 14, 1603-1608 10.1021/nl500037x
-
(2014)
Nano Lett.
, vol.14
, pp. 1603-1608
-
-
Verdaguer-Casadevall, A.1
Deiana, D.2
Karamad, M.3
Siahrostami, S.4
Malacrida, P.5
Hansen, T.W.6
Rossmeisl, J.7
Chorkendorff, I.8
Stephens, I.E.L.9
-
38
-
-
53849119203
-
Carbon alloy catalysts: Active sites for oxygen reduction reaction
-
Ikeda, T.; Boero, M.; Huang, S. F.; Terakura, K.; Oshima, M.; Ozaki, J. Carbon alloy catalysts: active sites for oxygen reduction reaction J. Phys. Chem. C 2008, 112, 14706-14709 10.1021/jp806084d
-
(2008)
J. Phys. Chem. C
, vol.112
, pp. 14706-14709
-
-
Ikeda, T.1
Boero, M.2
Huang, S.F.3
Terakura, K.4
Oshima, M.5
Ozaki, J.6
-
39
-
-
84916203394
-
Fe-containing polyimide-based high-performance ORR catalysts in acidic medium: A kinetic approach to study the durability of catalysts
-
Muthukrishnan, A.; Nabae, Y.; Hayakawa, T.; Okajima, T.; Ohsaka, T. Fe-containing polyimide-based high-performance ORR catalysts in acidic medium: a kinetic approach to study the durability of catalysts Catal. Sci. Technol. 2015, 5, 475-483 10.1039/C4CY01001A
-
(2015)
Catal. Sci. Technol.
, vol.5
, pp. 475-483
-
-
Muthukrishnan, A.1
Nabae, Y.2
Hayakawa, T.3
Okajima, T.4
Ohsaka, T.5
-
40
-
-
84905842345
-
Possible oxygen reduction reactions for graphene edges from first principles
-
Ikeda, T.; Hou, Z. F.; Chai, G. L.; Terakura, K. Possible oxygen reduction reactions for graphene edges from first principles J. Phys. Chem. C 2014, 118, 17616-17625 10.1021/jp5038365
-
(2014)
J. Phys. Chem. C
, vol.118
, pp. 17616-17625
-
-
Ikeda, T.1
Hou, Z.F.2
Chai, G.L.3
Terakura, K.4
-
41
-
-
4243606192
-
Unified approach for molecular dynamics and density-functional theory
-
Car, R.; Parrinello, M. Unified approach for molecular dynamics and density-functional theory Phys. Rev. Lett. 1985, 55, 2471 10.1103/PhysRevLett.55.2471
-
(1985)
Phys. Rev. Lett.
, vol.55
, pp. 2471
-
-
Car, R.1
Parrinello, M.2
-
43
-
-
0001702831
-
Free energy from constrained molecular dynamics
-
Sprik, M.; Ciccotti, G. Free energy from constrained molecular dynamics J. Chem. Phys. 1998, 109, 7737 10.1063/1.477419
-
(1998)
J. Chem. Phys.
, vol.109
, pp. 7737
-
-
Sprik, M.1
Ciccotti, G.2
-
45
-
-
0001723472
-
Ab initio molecular dynamics simulation of liquid water: Comparison of three gradient-corrected density functionals
-
Sprik, M.; Hutter, J.; Parrinello, M. Ab initio molecular dynamics simulation of liquid water: Comparison of three gradient-corrected density functionals J. Chem. Phys. 1996, 105, 1142 10.1063/1.471957
-
(1996)
J. Chem. Phys.
, vol.105
, pp. 1142
-
-
Sprik, M.1
Hutter, J.2
Parrinello, M.3
-
46
-
-
0001652762
-
Development and assessment of new exchange-correlation functionals
-
Hamprecht, F. A.; Cohen, A. J.; Tozer, D. J.; Handy, N. C. Development and assessment of new exchange-correlation functionals J. Chem. Phys. 1998, 109, 6264 10.1063/1.477267
-
(1998)
J. Chem. Phys.
, vol.109
, pp. 6264
-
-
Hamprecht, F.A.1
Cohen, A.J.2
Tozer, D.J.3
Handy, N.C.4
-
47
-
-
70349568754
-
QUANTUM ESPRESSO: A modular and open-source software project for quantum simulations of materials
-
Giannozzi, P.; Baroni, S.; Bonini, N.; Calandra, M.; Car, R.; Cavazzoni, C.; Ceresoli, D.; Chiarotti, G. L.; Cococcioni, M.; Dabo, I.; Dal Corso, A.; de Gironcoli, S.; Fabris, S.; Fratesi, G.; Gebauer, R.; Gerstmann, U.; Gougoussis, C.; Kokalj, A.; Lazzeri, M.; Martin-Samos, L.; Marzari, N.; Mauri, F.; Mazzarello, R.; Paolini, S.; Pasquarello, A.; Paulatto, L.; Sbraccia, C.; Scandolo, S.; Sclauzero, G.; Seitsonen, A. P.; Smogunov, A.; Umari, P.; Wentzcovitch, R. M. QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials J. Phys.: Condens. Matter 2009, 21, 395502 10.1088/0953-8984/21/39/395502
-
(2009)
J. Phys.: Condens. Matter
, vol.21
-
-
Giannozzi, P.1
Baroni, S.2
Bonini, N.3
Calandra, M.4
Car, R.5
Cavazzoni, C.6
Ceresoli, D.7
Chiarotti, G.L.8
Cococcioni, M.9
Dabo, I.10
Dal Corso, A.11
De Gironcoli, S.12
Fabris, S.13
Fratesi, G.14
Gebauer, R.15
Gerstmann, U.16
Gougoussis, C.17
Kokalj, A.18
Lazzeri, M.19
Martin-Samos, L.20
Marzari, N.21
Mauri, F.22
Mazzarello, R.23
Paolini, S.24
Pasquarello, A.25
Paulatto, L.26
Sbraccia, C.27
Scandolo, S.28
Sclauzero, G.29
Seitsonen, A.P.30
Smogunov, A.31
Umari, P.32
Wentzcovitch, R.M.33
more..
-
48
-
-
4243943295
-
Generalized Gradient Approximation Made Simple
-
Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865 10.1103/PhysRevLett.77.3865
-
(1996)
Phys. Rev. Lett.
, vol.77
, pp. 3865
-
-
Perdew, J.P.1
Burke, K.2
Ernzerhof, M.3
-
49
-
-
85024129275
-
-
The CP2K developers group, http://cp2k.berlios.de/, 2004.
-
(2004)
-
-
-
50
-
-
0033262620
-
The Gaussian and augmented-plane-wave density functional method for ab initio molecular dynamics simulations
-
Lippert, G.; Hutter, J.; Parrinello, M. The Gaussian and augmented-plane-wave density functional method for ab initio molecular dynamics simulations Theor. Chem. Acc. 1999, 103, 124-140 10.1007/s002140050523
-
(1999)
Theor. Chem. Acc.
, vol.103
, pp. 124-140
-
-
Lippert, G.1
Hutter, J.2
Parrinello, M.3
-
51
-
-
84872864742
-
Theoretical characterization of X-ray absorption, emission, and photoelectron spectra of nitrogen doped along graphene edges
-
Wang, X.; Hou, Z.; Ikeda, T.; Oshima, M.; Kakimoto, M.; Terakura, K. Theoretical characterization of X-ray absorption, emission, and photoelectron spectra of nitrogen doped along graphene edges J. Phys. Chem. A 2013, 117, 579-589 10.1021/jp307405r
-
(2013)
J. Phys. Chem. A
, vol.117
, pp. 579-589
-
-
Wang, X.1
Hou, Z.2
Ikeda, T.3
Oshima, M.4
Kakimoto, M.5
Terakura, K.6
-
52
-
-
9744261716
-
Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode
-
Nørskov, J. K.; Rossmeisl, J.; Logadottir, A.; Lindqvist, L.; Kitchin, J. R.; Bligaard, T.; Jónsson, H. Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode J. Phys. Chem. B 2004, 108, 17886-17892 10.1021/jp047349j
-
(2004)
J. Phys. Chem. B
, vol.108
, pp. 17886-17892
-
-
Nørskov, J.K.1
Rossmeisl, J.2
Logadottir, A.3
Lindqvist, L.4
Kitchin, J.R.5
Bligaard, T.6
Jónsson, H.7
-
53
-
-
84555189863
-
Insights into electrocatalysis
-
Anderson, A. B. Insights into electrocatalysis Phys. Chem. Chem. Phys. 2012, 14, 1330-1338 10.1039/C2CP23616H
-
(2012)
Phys. Chem. Chem. Phys.
, vol.14
, pp. 1330-1338
-
-
Anderson, A.B.1
-
54
-
-
17144388610
-
A molecular dynamics study of the hydroxyl radical in solution applying self-interaction-corrected density functional methods
-
VandeVondele, J.; Sprik, M. A molecular dynamics study of the hydroxyl radical in solution applying self-interaction-corrected density functional methods Phys. Chem. Chem. Phys. 2005, 7, 1363-1367 10.1039/b501603g
-
(2005)
Phys. Chem. Chem. Phys.
, vol.7
, pp. 1363-1367
-
-
VandeVondele, J.1
Sprik, M.2
-
55
-
-
80052607674
-
Influence of inner- and outer-sphere electron transfer mechanisms during electrocatalysis of oxygen reduction in alkaline media
-
Ramaswamy, N.; Mukerjee, S. Influence of inner- and outer-sphere electron transfer mechanisms during electrocatalysis of oxygen reduction in alkaline media J. Phys. Chem. C 2011, 115, 18015-18026 10.1021/jp204680p
-
(2011)
J. Phys. Chem. C
, vol.115
, pp. 18015-18026
-
-
Ramaswamy, N.1
Mukerjee, S.2
-
56
-
-
11744384413
-
The Grotthuss mechanism
-
Agmon, N. The Grotthuss mechanism Chem. Phys. Lett. 1995, 244, 456-462 10.1016/0009-2614(95)00905-J
-
(1995)
Chem. Phys. Lett.
, vol.244
, pp. 456-462
-
-
Agmon, N.1
-
57
-
-
18844424175
-
Inertia and driving force of chemical reactions
-
Evans, M. G.; Polanyi, M. Inertia and driving force of chemical reactions Trans. Faraday Soc. 1938, 34, 11-24 10.1039/tf9383400011
-
(1938)
Trans. Faraday Soc.
, vol.34
, pp. 11-24
-
-
Evans, M.G.1
Polanyi, M.2
-
58
-
-
33947343179
-
Acid and basic catalysis
-
Brønsted, J. N. Acid and basic catalysis Chem. Rev. 1928, 5, 231-338 10.1021/cr60019a001
-
(1928)
Chem. Rev.
, vol.5
, pp. 231-338
-
-
Brønsted, J.N.1
-
59
-
-
0000482712
-
The theory of reactions involving proton transfers
-
Bell, R. P. The theory of reactions involving proton transfers Proc. R. Soc. London, Ser. A 1936, 154, 414-429 10.1098/rspa.1936.0060
-
(1936)
Proc. R. Soc. London, Ser. A
, vol.154
, pp. 414-429
-
-
Bell, R.P.1
-
60
-
-
84864612138
-
Atomic-scale characterization of nitrogen-doped graphite: Effects of dopant nitrogen on the local electronic structure of the surrounding carbon atoms
-
Kondo, T.; Casolo, S.; Suzuki, T.; Shikano, T.; Sakurai, M.; Harada, Y.; Saito, M.; Oshima, M.; Trioni, M. I.; Tantardini, G. F.; Nakamura, J. Atomic-scale characterization of nitrogen-doped graphite: Effects of dopant nitrogen on the local electronic structure of the surrounding carbon atoms Phys. Rev. B: Condens. Matter Mater. Phys. 2012, 86, 035436 10.1103/PhysRevB.86.035436
-
(2012)
Phys. Rev. B: Condens. Matter Mater. Phys.
, vol.86
-
-
Kondo, T.1
Casolo, S.2
Suzuki, T.3
Shikano, T.4
Sakurai, M.5
Harada, Y.6
Saito, M.7
Oshima, M.8
Trioni, M.I.9
Tantardini, G.F.10
Nakamura, J.11
-
61
-
-
84961366283
-
2 electrochemical reduction
-
2 electrochemical reduction Chem. Sci. 2016, 7, 1268-1275 10.1039/C5SC03695J
-
(2016)
Chem. Sci.
, vol.7
, pp. 1268-1275
-
-
Chai, G.-L.1
Guo, Z.-X.2
-
62
-
-
84961388251
-
Active sites of nitrogen-doped carbon materials for oxygen reduction reaction clarified using model catalysts
-
Guo, D.; Shibuya, R.; Akiba, C.; Saji, S.; Kondo, T.; Nakamura, J. Active sites of nitrogen-doped carbon materials for oxygen reduction reaction clarified using model catalysts Science 2016, 351, 361-365 10.1126/science.aad0832
-
(2016)
Science
, vol.351
, pp. 361-365
-
-
Guo, D.1
Shibuya, R.2
Akiba, C.3
Saji, S.4
Kondo, T.5
Nakamura, J.6
|