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Wu, G. Fu, N. Zheng, Photochemical route for synthesizing atomically dispersed palladium
catalysts. Science 352, 797–801 (2016)
4. J.K. Nørskov, M. Scheffler, H. Toulhoat, Density functional theory in surface science and
heterogeneous catalysis. MRS Bull. 31, 669–674 (2006)
5. J.K. Norskov, T. Bligaard, J. Rossmeisl, C.H. Christensen, Towards the computational design
of solid catalysts. Nat. Chem. 1, 37–46 (2009)
6. B.D. Dunnington, J.R. Schmidt, A projection-free method for representing plane-wave DFT
results in an atom-centered basis. J. Chem. Phys. 143, 104109 (2015)
7. E.J. Bylaska, M. Valiev, R. Kawai, J.H. Weare, Parallel implementation of the projector
augmented plane wave method for charged systems. Comput. Phys. Commun. 143, 11–28
(2002)
8. E.J. Bylaska, Plane-wave DFT methods for chemistry. Annu. Rep. Comput. Chem. 13, 185–
228 (2017)
9. R. Das, N. Dhar, A. Bandyopadhyay, D. Jana, Size dependent magnetic and optical properties
in diamond shaped graphene quantum dots: A DFT study. J. Phys. Chem. Solids 99, 34–42
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10. V. Cantatore, I. Panas, Communication: Towards catalytic nitric oxide reduction via oligomerization on boron doped graphene. J. Chem. Phys. 144, 151102 (2016)
11. H.R. Jiang, T.S. Zhao, L. Shi, P. Tan, L. An, First-principles study of nitrogen-, boron-doped
graphene and co-doped graphene as the potential catalysts in nonaqueous Li-O 2 batteries. J.
Phys. Chem. C 120, 6612–6618 (2016)
12. L. Ferrighi, M. Datteo, C. Di Valentin, Boosting graphene reactivity with oxygen by boron
doping: Density functional theory modeling of the reaction path. J. Phys. Chem. C 118, 223–
230 (2014)
13. R.G. Parr, W. Yang, Density-Functional Theory of Atoms and Molecules (Oxford University
Press, Oxford, 1989)
14. W. Koch, M.C. Holthausen, A Chemist’s Guide to Density Functional Theory (Wiley-VCH,
New York, 2001)
15. Q. Liu, Z.S. Li, S.L. Chen, Metal-embedded graphene as potential counter electrode for dyesensitized solar cell. Ind. Eng. Chem. Res. 55, 455–462 (2016)
16. X. Chen, F. Li, N. Zhang, L. An, D. Xia, Mechanism of oxygen reduction reaction catalyzed
by Fe(Co)-Nx/C. Phys. Chem. Chem. Phys. 15, 19330–19336 (2013)
17. W.B. Schneider, U. Benedikt, A.A. Auer, Interaction of platinum nanoparticles with graphitic
carbon structures: A computational study. ChemPhysChem 14, 2984–2989 (2013)
18. J. Kang, J.S. Yu, B. Han, First-principles design of graphene based active catalysts for oxygen
reduction and evolution reactions in the aprotic Li-O 2 battery. J. Phys. Chem. Lett. 7, 2803–
2808 (2016)
19. S. Navalon, A. Dhakshinamoorthy, M. Alvaro, M. Antonietti, H. García, Active sites on
graphene-based materials as metal-free catalysts. Chem. Soc. Rev. 46, 4501–4529 (2017)
20. X. Duan, Z. Ao, L. Zhou, H. Sun, G. Wang, S. Wang, Occurrence of radical and nonradical
pathways from carbocatalysts for aqueous and nonaqueous catalytic oxidation. Appl. Catal.
B 188, 98–105 (2016)
21. J. Vazquez-Arenas, G. Ramos-Sanchez, A.A. Franco, A multiscale model of the oxygen
reduction reaction on highly active graphene nanosheets in alkaline conditions. J. Power
Sources 328, 492–502 (2016)
22. S. Mussell, P. Choudhury, Density functional theory study of iron phthalocyanine porous
layer deposited on graphene substrate: A Pt-free electrocatalyst for hydrogen fuel cells. J.
Phys. Chem. C 120, 5384–5391 (2016)
23. X. Guo, G. Fang, G. Li, H. Ma, H. Fan, L. Yu, C. Ma, X. Wu, D. Deng, M. Wei, D. Tan, R. Si,
S. Zhang, J. Li, L. Sun, Z. Tang, X. Pan, X. Bao, Direct, nonoxidative conversion of methane
to ethylene, aromatics, and hydrogen. Science 344, 616–619 (2014)
P. Veerakumar et al.
3. P. Liu, Y. Zhao, R. Qin, S. Mo, G. Chen, L. Gu, D.M. Chevrier, P. Zhang, Q. Guo, D. Zang, B.
Wu, G. Fu, N. Zheng, Photochemical route for synthesizing atomically dispersed palladium
catalysts. Science 352, 797–801 (2016)
4. J.K. Nørskov, M. Scheffler, H. Toulhoat, Density functional theory in surface science and
heterogeneous catalysis. MRS Bull. 31, 669–674 (2006)
5. J.K. Norskov, T. Bligaard, J. Rossmeisl, C.H. Christensen, Towards the computational design
of solid catalysts. Nat. Chem. 1, 37–46 (2009)
6. B.D. Dunnington, J.R. Schmidt, A projection-free method for representing plane-wave DFT
results in an atom-centered basis. J. Chem. Phys. 143, 104109 (2015)
7. E.J. Bylaska, M. Valiev, R. Kawai, J.H. Weare, Parallel implementation of the projector
augmented plane wave method for charged systems. Comput. Phys. Commun. 143, 11–28
(2002)
8. E.J. Bylaska, Plane-wave DFT methods for chemistry. Annu. Rep. Comput. Chem. 13, 185–
228 (2017)
9. R. Das, N. Dhar, A. Bandyopadhyay, D. Jana, Size dependent magnetic and optical properties
in diamond shaped graphene quantum dots: A DFT study. J. Phys. Chem. Solids 99, 34–42
(2016)
10. V. Cantatore, I. Panas, Communication: Towards catalytic nitric oxide reduction via oligomerization on boron doped graphene. J. Chem. Phys. 144, 151102 (2016)
11. H.R. Jiang, T.S. Zhao, L. Shi, P. Tan, L. An, First-principles study of nitrogen-, boron-doped
graphene and co-doped graphene as the potential catalysts in nonaqueous Li-O 2 batteries. J.
Phys. Chem. C 120, 6612–6618 (2016)
12. L. Ferrighi, M. Datteo, C. Di Valentin, Boosting graphene reactivity with oxygen by boron
doping: Density functional theory modeling of the reaction path. J. Phys. Chem. C 118, 223–
230 (2014)
13. R.G. Parr, W. Yang, Density-Functional Theory of Atoms and Molecules (Oxford University
Press, Oxford, 1989)
14. W. Koch, M.C. Holthausen, A Chemist’s Guide to Density Functional Theory (Wiley-VCH,
New York, 2001)
15. Q. Liu, Z.S. Li, S.L. Chen, Metal-embedded graphene as potential counter electrode for dyesensitized solar cell. Ind. Eng. Chem. Res. 55, 455–462 (2016)
16. X. Chen, F. Li, N. Zhang, L. An, D. Xia, Mechanism of oxygen reduction reaction catalyzed
by Fe(Co)-Nx/C. Phys. Chem. Chem. Phys. 15, 19330–19336 (2013)
17. W.B. Schneider, U. Benedikt, A.A. Auer, Interaction of platinum nanoparticles with graphitic
carbon structures: A computational study. ChemPhysChem 14, 2984–2989 (2013)
18. J. Kang, J.S. Yu, B. Han, First-principles design of graphene based active catalysts for oxygen
reduction and evolution reactions in the aprotic Li-O 2 battery. J. Phys. Chem. Lett. 7, 2803–
2808 (2016)
19. S. Navalon, A. Dhakshinamoorthy, M. Alvaro, M. Antonietti, H. García, Active sites on
graphene-based materials as metal-free catalysts. Chem. Soc. Rev. 46, 4501–4529 (2017)
20. X. Duan, Z. Ao, L. Zhou, H. Sun, G. Wang, S. Wang, Occurrence of radical and nonradical
pathways from carbocatalysts for aqueous and nonaqueous catalytic oxidation. Appl. Catal.
B 188, 98–105 (2016)
21. J. Vazquez-Arenas, G. Ramos-Sanchez, A.A. Franco, A multiscale model of the oxygen
reduction reaction on highly active graphene nanosheets in alkaline conditions. J. Power
Sources 328, 492–502 (2016)
22. S. Mussell, P. Choudhury, Density functional theory study of iron phthalocyanine porous
layer deposited on graphene substrate: A Pt-free electrocatalyst for hydrogen fuel cells. J.
Phys. Chem. C 120, 5384–5391 (2016)
23. X. Guo, G. Fang, G. Li, H. Ma, H. Fan, L. Yu, C. Ma, X. Wu, D. Deng, M. Wei, D. Tan, R. Si,
S. Zhang, J. Li, L. Sun, Z. Tang, X. Pan, X. Bao, Direct, nonoxidative conversion of methane
to ethylene, aromatics, and hydrogen. Science 344, 616–619 (2014)