Accurate surface chemistry beyond the generalized gradient approximation: Illustrations for graphene adatoms

Journal of Chemical Theory and Computation

Volumn 9, Issue 11, 2013, Pages 4853-4859

  Janesko, Benjamin G ^a   Barone, Veronica ^b   Brothers, Edward N ^c  

^a TEXAS CHRISTIAN UNIVERSITY   (United States)

^b CENTRAL MICHIGAN UNIVERSITY   (United States)

^c TEXAS A AND M UNIVERSITY AT QATAR   (Qatar)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84887851636     PISSN: 15499618     EISSN: 15499626     Source Type: Journal    
DOI: 10.1021/ct400736w     Document Type: Article

References (85)

1. Peet, J.; Heeger, A. J.; Bazan, G. C. "Plastic" Solar Cells: Self-Assembly of Bulk Heterojunction Nanomaterials by Spontaneous Phase Separation Acc. Chem. Res. 2009, 42, 1700
2. Honkala, K.; Hellman, A.; Remediakis, I. N.; Logadottir, A.; Carlsson, A.; Dahl, S.; Christiansen, C. H.; Nørskov, J. K. Ammonia Synthesis from First-Principles Calculations Science 2005, 307, 555
3. Nørskov, J. K.; Abild-Pedersen, F.; Studt, F.; Bligaard, T. Density Functional Theory in Surface Chemistry and Catalysis Proc. Natl. Acad. Sci. U.S.A. 2011, 108, 937
4. Chia, M.; Pagán-Torres, Y. J.; Hibbitts, D.; Tan, Q.; Pham, H. N.; Datye, A. K.; Neurock, M.; Davis, R. J.; Dumesic, J. A. Selective Hydrogenolysis of Polyols and Cyclic Ethers over Bifunctional Surface Sites on Rhodium-Rhenium Catalysts J. Am. Chem. Soc. 2011, 133, 12675-12689
5. Kou, R.; Shao, Y.; Mei, D.; Nie, Z.; Wang, D.; Wang, C.; Viswanathan, V. V.; Park, S.; Aksay, I. A.; Lin, Y. Stabilization of Electrocatalytic Metal Nanoparticles at Metal-Metal Oxide-Graphene Triple Junction Points J. Am. Chem. Soc. 2011, 133, 2541-2547
6. Jung, J.; Shin, H.-J.; Kim, Y.; Kawai, M. Ligand Field Effect at Oxide-Metal Interface on the Chemical Reactivity of Ultrathin Oxide Film Surface J. Am. Chem. Soc. 2012, 134, 10554-10561
7. Hammer, B.; Hansen, L. B.; Nørskov, J. K. Improved Adsorption Energetics within Density-Functional Theory Using Revised Perdew-Burke-Ernzerhof Functionals Phys. Rev. B 1999, 59, 7413
8. Zhang, Y.; Yang, W. Comment on "Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1998, 80, 890
9. Antony, J.; Grimme, S. Density Functional Theory Including Dispersion Interactions for Intermolecular Interactions in a Large Benchmark Set of Biologically Relevant Molecules Phys. Chem. Chem. Phys. 2006, 8, 5287
10. Johnson, E. R.; Mackie, I. D.; DiLabio, G. A. Dispersion Interactions in Density-Functional Theory J. Phys. Org. Chem. 2009, 22, 1127
11. Wellendorff, J.; Lundgaard, K. T.; Møgelhøj, A.; Petzold, V.; Landis, D. D.; Nørskov, J. K.; Bligaard, T.; Jacobsen, K. W. Density Functionals for Surface Science: Exchange-Correlation Model Development with Bayseian Error Estimation Phys. Rev. B 2012, 85, 235149
12. Gomes, J.; Zimmerman, P. M.; Head-Gordon, M.; Bell, A. T. Accurate Prediction of Hydrocarbon Interactions with Zeolites Utilizing Improved Exchange-Correlation Functionals and QM/MM Methods: Benchmark Calculations of Adsorption Enthalpies and Application to Ethylene Methylation by Methanol J. Phys. Chem. C 2012, 116, 15406-15414
13. 2 Hydrogenation to Methanol Calculated Using the BEEF-vdW Functional Catal. Lett. 2013, 143, 71-73
14. Csonka, G. I.; Perdew, J. P.; Ruzsinszky, A. Global Hybrid Functionals: A Look at the Engine under the Hood J. Chem. Theory Comput. 2010, 6, 3688-3703
15. Madriossian, N.; Parkhill, J. A.; Head-Gordon, M. Benchmark Results for Empirical Post-GGA Functionals: Difficult Exchange Problems and Independent Tests Phys. Chem. Chem. Phys. 2011, 13, 19325-19337
16. Yang, K.; Zheng, J.; Zhao, Y.; Truhlar, D. G. Tests of the RPBE, revPBE, τ-HCTHhyb, ωB97X-D, and MOHLYP Density Functional Approximations and 29 Others against Representative Databases for Diverse Bond Energies and Barrier Heights in Catalysis J. Chem. Phys. 2010, 132, 164117
17. Zheng, J.; Zhao, Y.; Truhlar, D. G. The DBH24/08 Database and Its Use To Assess Electronic Structure Model Chemistries for Chemical Reaction Barrier Heights J. Chem. Theory Comput. 2009, 5, 808
18. 2 Dissociation on Si(001) Phys. Rev. Lett. 2002, 89, 166102
19. Dürr, M.; Raschke, M. B.; Pehlke, E.; Höfer, U. Structure Sensitive Reaction Channels of Molecular Hydrogen on Silicon Surfaces Phys. Rev. Lett. 2001, 86, 123-126
20. 2 Elimination from Silanes J. Chem. Phys. 1996, 104, 148
21. Pozzo, M.; Alfè, D. Hydrogen Dissociation on Mg(0001) Studied via Quantum Monte Carlo Calculations Phys. Rev. B 2008, 78, 245313
22. Kanai, Y.; Takeuchi, N. Towards Accurate Reaction Energetics for Molecular Line Growth at Surface: Quantum Monte Carlo and Density Functional Theory Calculations J. Chem. Phys. 2009, 131, 214708
23. de Jong, G. T.; Bickelhaupt, F. M. Oxidative Addition of the Fluoromethane C-F bond to Pd. An ab Initio Benchmark and DFT Validation Study J. Phys. Chem. A 2005, 109, 9685
24. Hsing, C. R.; Wei, C. M.; Chou, M. Y. Quantum Monte Carlo Investigations of Adsorption Energetics on Graphene J. Phys.: Condens. Matter 2012, 24, 395002
25. Hoggan, P. E. Quantum Monte Carlo Simulation of Carbon Monoxide Reactivity When Adsorbed at Metal and Oxide Catalyst Surfaces: Trial Wave-Functions with Exponential Type Basis and Quasi-Exact Three-Body Correlation Int. J. Quantum Chem. 2013, 113, 277-285
26. Sniatynsky, R.; Janesko, B. G.; El-Mellouhi, F.; Brothers, E. N. Application of Screened Hybrid Density Functional Theory to Ammonia Decomposition on Silicon J. Phys. Chem. C 2012, 116, 26396-26404
27. Chuang, Y.-Y.; Radhakrishnan, M. L.; Fast, P. L.; Cramer, C. J.; Truhlar, D. G. Direct Dynamics for Free Radical Kinetics in Solution: Solvent Effect on the Rate Constant for the Reaction of Methanol with Atomic Hydrogen J. Phys. Chem. A 1999, 103, 4893-4909
28. 2 Dissociation on Cu(111) Science 2009, 326, 832-834
29. Kroes, G.-J. Towards Chemically Accurate Simulation of Molecule-Surface Reactions Phys. Chem. Chem. Phys. 2012, 14, 14966-14981
30. Tao, J.; Perdew, J. P.; Staroverov, V. N.; Scuseria, G. E. Climbing the Density Functional Ladder: Nonempirical Meta-Generalized Gradient Approximation Designed for Molecules and Solids Phys. Rev. Lett. 2003, 91, 146401
31. Zhao, Y.; Truhlar, D. G. A New Local Density Functional for Main-Group Thermochemistry, Transition Metal Bonding, Thermochemical Kinetics, and Noncovalent Interactions J. Chem. Phys. 2006, 125, 194101
32. Peverati, R.; Truhlar, D. G. M11-L: A Local Density Functional That Provides Improved Accuracy for Electronic Structure Calculations in Chemistry and Physics J. Phys. Chem. Lett. 2012, 3, 117
33. Becke, A. D. A New Mixing of Hartee-Fock and Local Density-Functional theories J. Chem. Phys. 1993, 98, 1372
34. Curtiss, L. A.; Raghavachari, K.; Redfern, P. C.; Pople, J. A. Assessment of Gaussian-3 and Density Functional Theories for a Larger Experimental Test Set J. Chem. Phys. 2000, 112, 7374-7382
35. Becke, A. D. Density-Functional Thermochemistry. III. The Role of Exact Exchange J. Chem. Phys. 1993, 98, 5648-5652
36. Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch, M. J. Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields J. Phys. Chem. 1994, 98, 11623-11627
37. Heyd, J.; Scuseria, G. E.; Ernzerhof, M. Hybrid Functionals Based on a Screened Coulomb Potential J. Chem. Phys. 2003, 118, 8207-8215
38. 2006, 124, 219906.
39. Marsman, M.; Paier, J.; Stroppa, A.; Kresse, G. Hybrid Functionals Applied to Extended Systems J. Phys.: Condens. Matter 2008, 20, 064201
40. Stroppa, A.; Kresse, G. The Shortcomings of Semi-local and Hybrid Functionals: What We Can Learn from Surface Science Studies New J. Phys. 2008, 10, 063020
41. Zhao, Y.; Truhlar, D. A. Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions J. Chem. Theory Comput. 2008, 4, 1849-1868
42. Janesko, B. G.; Henderson, T. M.; Scuseria, G. E. Screened Hybrid Density Functionals for Solid-State Chemistry and Physics Phys. Chem. Chem. Phys. 2009, 11, 443-454
43. Krukau, A. V.; Vydrov, O. A.; Izmaylov, A. F.; Scuseria, G. E. Influence of the Exchange Screening Parameter on the Performance of Screened Hybrid Functionals J. Chem. Phys. 2006, 125, 224106
44. Perdew, J. P.; Ruzsinszky, A.; Csonka, G. I.; Constantin, L. A.; Sun, J.-W. Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry Phys. Rev. Lett. 2009, 103, 026403
45. Stroppa, A.; Termentzidis, K.; Paier, J.; Kresse, G.; Hafner, J. CO Adsorption on Metal Surfaces: A Hybrid Functional Study with Plane-Wave Basis Set Phys. Rev. B 2007, 76, 195440
46. Sun, J.; Marsman, M.; Ruzsinszky, A.; Kresse, G.; Perdew, J. P. Improved Lattice Constants, Surface Energies, and CO Desorption Energies from a Semilocal Density Functional Phys. Rev. B 2011, 83, 121410
47. Luo, S.; Zhao, Y.; Truhlar, D. G. Improved CO Adsorption Energies, Site Preferences, and Surface Formation Energies from a Meta-Generalized Gradient Approximation Exchange-Correlation Functional, M06-L J. Phys. Chem. Lett. 2012, 3, 2975-2979
48. Feibelman, P. J.; Hammer, B.; Nørskov, J. K.; Wagner, F.; Scheffler, M.; Stumpf, R.; Watwe, R.; Dumesic, J. The CO/Pt(111) Puzzle J. Phys. Chem. B 2001, 105, 4018
49. Demers-Carpentier, V.; Rasmussen, A. M. H.; Goubert, G.; Ferrighi, L.; Dong, Y.; Lemay, J.-C.; Masini, F.; Zeng, Y.; Hammer, B.; McBreen, P. H. Stereodirection of an α-Ketoester at Sub-molecular Sites on Chirally Modified Pt(111): Heterogeneous Asymmetric Catalysis J. Am. Chem. Soc. 2013, 135, 9999-10002
50. Balog, R.; Andersen, M.; Jørgensen, B.; Sljivancanin, Z.; Hammer, B.; Baraldi, A.; Larciprete, R.; Hofmann, P.; Hornekær, L.; Lizzit, S. Controlling Hydrogenation of Graphene on Ir(111) ACS Nano 2013, 7, 3823-3832
51. Liang, M.; Zhi, L. Graphene-Based Electrode Materials for Rechargable Lithium Batteries J. Mater. Chem. 2009, 19, 5871-5878
52. Huang, X.; Qi, X.; Boey, F.; Zhang, H. Graphene-Based Composites Chem. Soc. Rev. 2012, 41, 666-686
53. Bhardwaj, T.; Antic, A.; Pavan, B.; Barone, V.; Fahlman, B. D. Enhanced Electrochemical Lithium Storage by Graphene Nanoribbons J. Am. Chem. Soc. 2010, 132, 12556-12558
54. 6 on the Lithium Diffusion Mechanism and Diffusivity by First Principles Calculations J. Phys. Chem. C 2010, 114, 2375
55. Mandeltort, L.; Yates, J. T., Jr. Rapid Atomic Li Surface Diffusion and Intercalation on Graphite: A Surface Science Study J. Phys. Chem. C 2012, 116, 24962
56. Kubota, Y.; Ozawa, N.; Nakanishi, H.; Kasai, H. Quantum States and Diffusion of Lithium Atom Motion on a Graphene J. Phys. Soc. Jpn. 2010, 79, 014601
57. Baker, T. A.; Head-Gordon, M. Modeling the Charge Transfer between Alkali Metals and Polycyclic Aromatic Hydrocarbons Using Electronic Structure Methods J. Phys. Chem. A 2010, 114, 10326
58. Uthaisar, C.; Barone, V. Edge Effects on the Characteristics of Li Diffusion in Graphene Nano Lett. 2010, 10, 2838
59. Vosko, S. H.; Wilk, L.; Nusair, M. Accurate Spin-Dependent Electron Liquid Correlation Energies for Local Spin Density Calculations: A Critical Analysis Can. J. Phys. 1980, 58, 1200-1211
60. Perdew, J. P.; Ruzsinszky, A.; Csonka, G. A.; Vydrov, O. A.; Scuseria, G. E.; Constantin, L. I.; Zhou, X.; Burke, K. Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces Phys. Rev. Lett. 2008, 100, 136406
61. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868
62. 1997, 78, 1396(E).
63. Perdew, J. P. In Electronic Structure of Solids '91; Ziesche, P.; Eschrig, H., Eds.; Akademie Verlag: Berlin, 1991.
64. Becke, A. D. Density-Functional Exchange-Energy Approximation with Correct Asymptotic Behavior Phys. Rev. A 1988, 38, 3098
65. Lee, C.; Yang, W.; Parr, R. G. Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron Density Phys. Rev. B 1988, 37, 785
66. Henderson, T. M.; Janesko, B. G.; Scuseria, G. E. Generalized Gradient Approximation Model Exchange Holes for Range-Separated Hybrids J. Chem. Phys. 2008, 128, 194105
67. Henderson, T. M.; Izmaylov, A. F.; Scuseria, G. E.; Savin, A. The Importance of Middle-Range Hartree-Fock-type Exchange for Hybrid Density Functionals J. Chem. Phys. 2007, 127, 221103
68. Adamo, C.; Barone, V. Toward Reliable Density Functional Methods without Adjustable Parameters: The PBE0 Model J. Chem. Phys. 1999, 110, 6158-6170
69. Ernzerhof, M.; Scuseria, G. E. Assessment of the Perdew-Burke-Ernzerhof Exchange-Correlation Functional J. Chem. Phys. 1999, 110, 5029-5036
70. Paier, J.; Marsman, M.; Kresse, G. Why Does the B3LYP Hybrid Functional Fail for Metals? J. Chem. Phys. 2007, 127, 024103
71. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H. P.; Izmaylov, A. F.; Bloino, J.; Zheng, G.; Sonnenberg, J. L.; Liang, W.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery, J. A., Jr.; Peralta, J. E.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Keith, T.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, J. M.; Klene, M.; Knox, J. E.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Zakrzewski, V. G.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Dapprich, S.; Parandekar, P. V.; Mayhall, N. J.; Daniels, A. D.; Farkas, O.; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.;; Fox, D. J. Gaussian Development Version, Revision H.31; Gaussian, Inc.: Wallingford, CT, 2010.
72. Kudin, K. N.; Scuseria, G. E. Linear-Scaling Density-Functional Theory with Gaussian Orbitals and Periodic Boundary Conditions: Efficient Evaluation of Energies and Forces via the Fast Multipole Method Phys. Rev. B 2000, 61, 16440-16453
73. Kudin, K. N.; Scuseria, G. E. A Fast Multipole Algorithm for the Efficient Treatment of the Coulomb Problem in Electronic Structure Calculations of Periodic Systems with Gaussian Orbitals Chem. Phys. Lett. 1998, 289, 611
74. Halkier, A.; Helgaker, T.; Jørgensen, P.; Klopper, W.; Olsen, J. Basis-Set Convergence of the Energy in Molecular Hartree-Fock Calculations Chem. Phys. Lett. 1999, 302, 437
75. 2O Chem. Phys. Lett. 1998, 286, 243
76. Seeger, R.; Pople, J. A. Self-Consistent Molecular Orbital Methods. XVIII. Constraints and Stability in Hartree-Fock Theory J. Chem. Phys. 1977, 66, 3045
77. 6v: Which is the Most Stable Structure of the Benzene-Lithium Complex? Chem. Phys. Lett. 2013, 573, 15-18
78. Boese, A. D.; Doltsinis, N. L.; Handy, N. C.; Sprik, M. New Generalized Gradient Approximation Functionals J. Chem. Phys. 2000, 112, 1670
79. Lynch, B. J.; Truhlar, D. G. Small Representative Benchmarks for Thermochemical Calculations J. Phys. Chem. A 2003, 107, 8996
80. 2004, 108, 1460(E).
81. Becke, A. D. Density-Functional Thermochemistry. V. Systematic Optimization of Exchange-Correlation Functionals J. Chem. Phys. 1997, 107, 8554
82. Yanai, T.; Tew, D. P.; Handy, N. C. A New Hybrid Exchange-Correlation Functional Using the Coulomb-Attenuating Method (CAM-B3LYP) Chem. Phys. Lett. 2004, 393, 51
83. Civarelli, B.; Zicovich-Wilson, C. M.; Valenzaon, L.; Ugliengo, P. B3LYP Augmented with an Empirical Dispersion Term (B3LYP-D*) As Applied to Molecular Crystals CrystEngComm 2008, 10, 405-410
84. Civarelli, B.; Maschio, L.; Ugliengo, P.; Zicovich-Wilson, C. M. Role of Dispersive Interactions in the CO Adsorption on MgO(001): Periodic B3LYP Calculations Augmented with an Empirical Dispersion Term Phys. Chem. Chem. Phys. 2010, 12, 6382-6386
85. Ren, X.; Rinke, P.; Joas, C.; Scheffler, M. Random-Phase Approximation and Its Applications in Computational Chemistry and Materials Science J. Mater. Sci. 2012, 47, 7447-7471