7 Computational and Experimental Analysis of Carbon Functional Nanomaterials
305
24. R.S. Assary, P.C. Redfern, J.R. Hammond, J. Greeley, L.A. Curtiss, Computational studies
of the thermochemistry for conversion of glucose to levulinic acid. J. Phys. Chem. B 114,
9002–9009 (2010)
25. L.A. Curtiss, P.C. Redfern, K. Raghavachari, Gaussian-4 theory using reduced order perturbation theory. J. Chem. Phys. 127, 124105 (2007)
26. G.I. Csonka, A.D. French, G.P. Johnson, C.A. Stortz, Evaluation of density functionals and
basis sets for carbohydrates. J. Chem. Theory Comput. 5, 679–692 (2009)
27. S. Bertelsen, K.A. Jørgensen, Organocatalysis-after the gold rush. Chem. Soc. Rev. 38, 2178–
2189 (2009)
28. O. Mohammadi, M. Golestanzadeh, M. Abdouss, Recent advances in organic reactions
catalyzed by graphene oxide and sulfonated graphene as heterogeneous nanocatalysts: A
review. New J. Chem. 41, 11471–11497 (2017)
29. D.V. Boukhvalov, D.R. Dreyer, C.W. Bielawski, Y.-W. Soon, A computational investigation
of the catalytic properties of graphene oxide: Exploring mechanisms by using DFT methods.
ChemCatChem 4, 1844–1849 (2012)
30. V.S. Jeyaraj, M. Kamaraj, V. Subramanian, Generalized reaction mechanism for the selective
aerobic oxidation of aryl and alkyl alcohols over nitrogen-doped graphene. J. Phys. Chem. C
119, 26438–26450 (2015)
31. B. Dai, K. Chen, Y. Wang, L. Kang, M. Zhu, Boron and nitrogen doping in graphene for the
catalysis of acetylene hydrochlorination. ACS Catal. 5, 2541–2547 (2015)
32. H. Yang, X. Cui, X. Dai, Y. Deng, F. Shi, Carbon-catalysed reductive hydrogen atom transfer
reactions. Nat. Commun. 6, 6478 (2015)
33. D.R. Dreyer, C.W. Bielawski, Carbocatalysis: Heterogeneous carbons finding utility in
synthetic chemistry. Chem. Sci. 2, 1233–1240 (2011)
34. X. Wu, Z. Xie, M. Sun, T. Lei, Z. Zuo, X. Xie, Y. Liang, Q. Huang, Edge-rich and (N, S)doped 3D porous graphene as an efficient metal-free electrocatalyst for the oxygen reduction
reaction. RSC Adv. 6, 90384–90387 (2016)
35. Y. Zhao, S. Huang, M. Xia, S. Rehman, S. Mu, Z. Kou, Z. Zhang, Z. Chen, F. Gao, Y.
Hou, N-P-O co-doped high performance 3D graphene prepared through red phosphorousassisted “cutting-thin” technique: A universal synthesis and multifunctional applications.
Nano Energy 28, 346–355 (2016)
36. H. Wang, K. Sun, F. Tao, D.J. Stacchiola, Y.H. Hu, 3D honeycomb-like structured graphene
and its high efficiency as a counter-electrode catalyst for dye-sensitized solar cells. Angew.
Chem. Int. Ed. 52, 9210–9214 (2013)
37. D. Deng, L. Yu, X. Pan, X. Wang, X. Chen, P. Hu, L. Sun, X. Bao, Size effect of graphene on
electrocatalytic activation of oxygen. Chem. Commun. 47, 10016–10018 (2011)
38. D. Deng, K.S. Novoselov, Q. Fu, N. Zheng, Z. Tian, X. Bao, Catalysis with two-dimensional
materials and their heterostructures. Nat. Nanotechnol. 11, 218–230 (2016)
39. F. Yang, D. Deng, X. Pan, Q. Fu, X. Bao, Understanding nano effects in catalysis. Natl. Sci.
Rev. 2, 183–201 (2015)
40. W. Koch, M.C. Holthausen, A Chemist’s Guide to Density Functional Theory (Wiley VCH,
Weinheim, 2001)
41. W. Kohn, Nobel lecture: Electronic structure of matter–wave functions and density functionals. Rev. Mod. Phys. 71, 1253 (1998)
42. R.O. Jones, O. Gunnarsson, The density functional formalism, its applications and prospects.
Rev. Mod. Phys. 61, 689 (1989)
43. P. Veerakumar, P. Thanasekaran, K.-L. Lu, K.-C. Lin, S. Rajagopal, Computational studies
of versatile heterogeneous palladium catalyzed Suzuki, Heck, and Sonogashira coupling
reactions. ACS Sustain. Chem. Eng. 5, 8475–8490 (2017)
44. V.V. Welborn, L.R. Pestana, T. Head-Gordon, Computational optimization of electric fields
for better catalysis design. Nat. Catal. 1, 649–655 (2018)
45. B. Liu, H. Li, X. Ma, R. Chen, S. Wang, L. Li, The synergistic effect of oxygen-containing
functional groups on CO 2 adsorption by the glucose–potassium citrate-derived activated
carbon. RSC Adv. 8, 38965–38973 (2018)
305
24. R.S. Assary, P.C. Redfern, J.R. Hammond, J. Greeley, L.A. Curtiss, Computational studies
of the thermochemistry for conversion of glucose to levulinic acid. J. Phys. Chem. B 114,
9002–9009 (2010)
25. L.A. Curtiss, P.C. Redfern, K. Raghavachari, Gaussian-4 theory using reduced order perturbation theory. J. Chem. Phys. 127, 124105 (2007)
26. G.I. Csonka, A.D. French, G.P. Johnson, C.A. Stortz, Evaluation of density functionals and
basis sets for carbohydrates. J. Chem. Theory Comput. 5, 679–692 (2009)
27. S. Bertelsen, K.A. Jørgensen, Organocatalysis-after the gold rush. Chem. Soc. Rev. 38, 2178–
2189 (2009)
28. O. Mohammadi, M. Golestanzadeh, M. Abdouss, Recent advances in organic reactions
catalyzed by graphene oxide and sulfonated graphene as heterogeneous nanocatalysts: A
review. New J. Chem. 41, 11471–11497 (2017)
29. D.V. Boukhvalov, D.R. Dreyer, C.W. Bielawski, Y.-W. Soon, A computational investigation
of the catalytic properties of graphene oxide: Exploring mechanisms by using DFT methods.
ChemCatChem 4, 1844–1849 (2012)
30. V.S. Jeyaraj, M. Kamaraj, V. Subramanian, Generalized reaction mechanism for the selective
aerobic oxidation of aryl and alkyl alcohols over nitrogen-doped graphene. J. Phys. Chem. C
119, 26438–26450 (2015)
31. B. Dai, K. Chen, Y. Wang, L. Kang, M. Zhu, Boron and nitrogen doping in graphene for the
catalysis of acetylene hydrochlorination. ACS Catal. 5, 2541–2547 (2015)
32. H. Yang, X. Cui, X. Dai, Y. Deng, F. Shi, Carbon-catalysed reductive hydrogen atom transfer
reactions. Nat. Commun. 6, 6478 (2015)
33. D.R. Dreyer, C.W. Bielawski, Carbocatalysis: Heterogeneous carbons finding utility in
synthetic chemistry. Chem. Sci. 2, 1233–1240 (2011)
34. X. Wu, Z. Xie, M. Sun, T. Lei, Z. Zuo, X. Xie, Y. Liang, Q. Huang, Edge-rich and (N, S)doped 3D porous graphene as an efficient metal-free electrocatalyst for the oxygen reduction
reaction. RSC Adv. 6, 90384–90387 (2016)
35. Y. Zhao, S. Huang, M. Xia, S. Rehman, S. Mu, Z. Kou, Z. Zhang, Z. Chen, F. Gao, Y.
Hou, N-P-O co-doped high performance 3D graphene prepared through red phosphorousassisted “cutting-thin” technique: A universal synthesis and multifunctional applications.
Nano Energy 28, 346–355 (2016)
36. H. Wang, K. Sun, F. Tao, D.J. Stacchiola, Y.H. Hu, 3D honeycomb-like structured graphene
and its high efficiency as a counter-electrode catalyst for dye-sensitized solar cells. Angew.
Chem. Int. Ed. 52, 9210–9214 (2013)
37. D. Deng, L. Yu, X. Pan, X. Wang, X. Chen, P. Hu, L. Sun, X. Bao, Size effect of graphene on
electrocatalytic activation of oxygen. Chem. Commun. 47, 10016–10018 (2011)
38. D. Deng, K.S. Novoselov, Q. Fu, N. Zheng, Z. Tian, X. Bao, Catalysis with two-dimensional
materials and their heterostructures. Nat. Nanotechnol. 11, 218–230 (2016)
39. F. Yang, D. Deng, X. Pan, Q. Fu, X. Bao, Understanding nano effects in catalysis. Natl. Sci.
Rev. 2, 183–201 (2015)
40. W. Koch, M.C. Holthausen, A Chemist’s Guide to Density Functional Theory (Wiley VCH,
Weinheim, 2001)
41. W. Kohn, Nobel lecture: Electronic structure of matter–wave functions and density functionals. Rev. Mod. Phys. 71, 1253 (1998)
42. R.O. Jones, O. Gunnarsson, The density functional formalism, its applications and prospects.
Rev. Mod. Phys. 61, 689 (1989)
43. P. Veerakumar, P. Thanasekaran, K.-L. Lu, K.-C. Lin, S. Rajagopal, Computational studies
of versatile heterogeneous palladium catalyzed Suzuki, Heck, and Sonogashira coupling
reactions. ACS Sustain. Chem. Eng. 5, 8475–8490 (2017)
44. V.V. Welborn, L.R. Pestana, T. Head-Gordon, Computational optimization of electric fields
for better catalysis design. Nat. Catal. 1, 649–655 (2018)
45. B. Liu, H. Li, X. Ma, R. Chen, S. Wang, L. Li, The synergistic effect of oxygen-containing
functional groups on CO 2 adsorption by the glucose–potassium citrate-derived activated
carbon. RSC Adv. 8, 38965–38973 (2018)