References and Notes
1. B. S. Duff, Petroleum Processing 1955 , 10 , 223–228.
2. L. E. Apodaca, Mineral commodity summaries 2019: U.S. Geological Survey 2019 , 116–117.
3. M. Kitano, Y. Inoue, Y. Yamazaki, F. Hayashi, S. Kanbara, S. Matsuishi, T. Yokoyama, S.-W. Kim, M. Hara, H. Hosono, Nature Chemistry 2012 , 4 , 934–940.
4. R. R. Schrock, Proceedings of the National Academy of Sciences2006 , 103 , 17087–17087.
5. M. G. Scheibel, S. Schneider, Angewandte Chemie International Edition 2012 , 51 , 4529–4531.
6. Y. Lu, Y. Yang, T. Zhang, Z. Ge, H. Chang, P. Xiao, Y. Xie, L. Hua, Q. Li, H. Li, B. Ma, N. Guan, Y. Ma, Y. Chen, ACS Nano2016 , 10 , 10507–10515.
7. Y. Abghoui, E. Skúlason, Catalysis Today 2017 ,286 , 78–84.
8. S. Back, Y. Jung, Phys. Chem. Chem. Phys. 2016 ,18 , 9161–9166.
9. K. Kim, C.-Y. Yoo, J.-N. Kim, H. C. Yoon, J.-I. Han, Korean Journal of Chemical Engineering 2016 , 33 , 1777–1780.
10. F. Kosaka, N. Noda, T. Nakamura, J. Otomo, Journal of Materials Science 2017 , 52 , 2825–2835.
11. E. Skúlason, T. Bligaard, S. Gudmundsdóttir, F. Studt, J. Rossmeisl, F. Abild-Pedersen, T. Vegge, H. Jónsson, J. K. Nørskov, Phys. Chem. Chem. Phys. 2012 , 14 , 1235–1245.
12. W. Arabczyk, U. Narkiewicz, K. Kalucki, Vacuum 1994 ,45 , 267–269.
13. W. Arabczyk, U. Narkiewicz, D. Moszynski, Langmuir1999 , 15 , 5785–5789.
14. G. Buzzi Ferraris, G. Donati, F. Rejna, S. Carrà, Chemical Engineering Science 1974 , 29 , 1621–1627.
15. Chemical Age 1920 , 3 , 56–59.
16. Y. Abghoui, E. Skúlasson, Procedia Computer Science2015 , 51 , 1897–1906.
17. C. J. H. Jacobsen, S. Dahl, B. S. Clausen, S. Bahn, A. Logadottir, J. K. Nørskov, Journal of the American Chemical Society2001 , 123 , 8404–8405.
18. A. Estejab, G. G. Botte, Computational and Theoretical Chemistry 2016 , 1091 , 31–40.
19. A. Allagui, M. Oudah, X. Tuaev, S. Ntais, F. Almomani, E. A. Baranova, International Journal of Hydrogen Energy 2013 ,38 , 2455–2463.
20. S. Le Vot, L. Roué, D. Bélanger, Journal of Power Sources2013 , 223 , 221–231.
21. B. K. Boggs, G. G. Botte, Electrochimica Acta 2010 ,55 , 5287–5293.
22. K. H. Hopmann, Organometallics 2016 , 35 , 3795–3807.
23. D. A. Daramola, G. G. Botte, Computational and Theoretical Chemistry 2012 , 989 , 7–17.
24. R. Lan, J. T. S. Irvine, S. Tao, Scientific Reports2013 , 3: 1145 , 1–7.
25. B. L. Sheets, G. G. Botte, Chemical Communications2018 , 54 , 4250–4253.
26. D. A. Daramola, D. Singh, G. G. Botte, J. Phys. Chem. A2010 , 114 , 11513–11521.
27. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian 09, Revision E.01 , Gaussian, Inc.: Wallingford, CT, 2013 .
28. A. D. Becke, The Journal of Chemical Physics 1993 ,98 , 5648–5652.
29. Gaussian, Inc., Density Functional (DFT) Methods. http://gaussian.com/dft/ (accessed April 26, 2018).
30. S. Grimme, S. Ehrlich, L. Goerigk, Journal of Computational Chemistry 2011 , 32 , 1456–1465.
31. S. Grimme, Journal of Computational Chemistry 2006 ,27 , 1787–1799.
32. J. P. Perdew, M. Ernzerhof, K. Burke, The Journal of chemical physics 1996 , 105 , 9982–9985.
33. C. J. Cramer, In Essentials of Computational Chemistry: Theories and Models; John Wiley & Sons: Hoboken, NJ, 2004 ; Chapter 10, pp 355-383.
34. H. Gao, Y. Xiong, X. Liu, D. Zhao, Y. Feng, L. Wang, J. Wang,Applied Surface Science 2016 , 389 , 211–215.
35. J. Kua, W. A. Goddard, The Journal of Physical Chemistry B1998 , 102 , 9481–9491.
36. KnowledgeDoor LLC, Cohesive Energy. http://www.knowledgedoor.com/2/elements_handbook/cohesive_energy.html (accessed January 25, 2018).
37. C. Kittel, In Introduction to Solid State Physics; John Wiley & Sons: Hoboken, NJ, 2005 ; pp 50.
38. W. P. Krekelberg, J. Greeley, M. Mavrikakis, The Journal of Physical Chemistry B 2004 , 108 , 987–994.
39. K. Johnson, Q. Ge, S. Titmuss, D. A. King, J. Chem. Phys.2000 , 112 , 8.
40. K. P. Huber; G. Herzberg, In Molecular Spectra and Molecular Structure; Van Nostrand Reinhold Company: New York, NY, 1979 ; Vol. 4, pp 420.
41. A. Ravi, D. A. King, N. Sheppard, Transactions of the Faraday Society 1968 , 64 , 3358–3360.
42. J. C. L. Cornish, N. R. Avery, Surface Science 1990 ,235 , 209–216.
43. A. Nilsson, L. G. M. Pettersson, J. K. Nørskov, In Chemical Bonding at Surfaces and Interfaces; Elsevier: Amsterdam; Boston, Mass.; Oxford, UK, 2008 ; Chapter 2, pp. 79-90.
44. D. E. Milligan, M. E. Jacox, Journal of Chemical Physics1965 , 43 , 4487–4493.
45. R. S. Ram, P. F. Bernath, K. H. Hinkle, The Journal of chemical physics 1999 , 110 , 5557–5563.
46. T. Amano, P. F. Bernath, A. R. W. McKellar, Journal of Molecular Spectroscopy 1982 , 94 , 100–113.
47. J. B. Burkholder, C. J. Howard, A. R. W. McKellar, Journal of Molecular Spectroscopy 1988 , 127 , 415–424.
48. K. Nakamoto, In Infrared and Raman Spectra of Inorganic and Coordination Compounds; Wiley: New York, NY, 1978 .
49. T. Shimanouchi, In Tables of Molecular Vibrational Frequencies; United States Department of Commerce: Washington, D.C., 1972 ; V. 1, Chapter 4, pp. 15.
50. J. P. Contour, G. Pannetier, Journal of Catalysis1972 , 24 , 434–445.
51. S. Grimme, J. Antony, S. Ehrlich, H. Krieg, The Journal of Chemical Physics 2010 , 132 , 154104.
52. N. Mardirossian, M. Head-Gordon, Molecular Physics2017 , 115 , 2315–2372.
53. C.-C. Wang, S. S. Siao, J.-C. Jiang, The Journal of Physical Chemistry C 2010 , 114 , 18588–18593.