Catalyst screening: Refinement of the origin of the volcano curve and its implication in heterogeneous catalysis

doi:10.1016/S1872-2067(15)60875-0

Abstract

Abstract:

Understanding the overall catalytic activity trend for rational catalyst design is one of the core goals in heterogeneous catalysis. In the past two decades, the development of density functional theory (DFT) and surface kinetics make it feasible to theoretically evaluate and predict the catalytic activity variation of catalysts within a descriptor-based framework. Thereinto, the concept of the volcano curve, which reveals the general activity trend, usually constitutes the basic foundation of catalyst screening. However, although it is a widely accepted concept in heterogeneous catalysis, its origin lacks a clear physical picture and definite interpretation. Herein, starting with a brief review of the development of the catalyst screening framework, we use a two-step kinetic model to refine and clarify the origin of the volcano curve with a full analytical analysis by integrating the surface kinetics and the results of first-principles calculations. It is mathematically demonstrated that the volcano curve is an essential property in catalysis, which results from the self-poisoning effect accompanying the catalytic adsorption process. Specifically, when adsorption is strong, it is the rapid decrease of surface free sites rather than the augmentation of energy barriers that inhibits the overall reaction rate and results in the volcano curve. Some interesting points and implications in assisting catalyst screening are also discussed based on the kinetic derivation. Moreover, recent applications of the volcano curve for catalyst design in two important photoelectrocatalytic processes (the hydrogen evolution reaction and dye-sensitized solar cells) are also briefly discussed.

Key words: Volcano curve, Heterogeneous catalysis, Density functional theory, Kinetics, Catalyst screening, Two-step model

Yu Mao, Jianfu Chen, Haifeng Wang, P. Hu. Catalyst screening: Refinement of the origin of the volcano curve and its implication in heterogeneous catalysis[J]. Chinese Journal of Catalysis, 2015, 36(9): 1596-1605.

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References

[1] Norskov J K, Bligaard T, Rossmeisl J, Christensen C H. Nat chem, 2009, 1: 37
[2] Norskov J K, Bligaard T. Angew Chem Int Ed, 2013, 52: 776
[3] Grabow L C. In: Asthagiri A, Janik M J ed. Computational Catalysis, Cambridge: The Royal Society of Chemistry, 2014. 1
[4] Balandin A A. Adv Catal, 1958, 10: 96
[5] Balandin A A. Adv Catal, 1969, 19: 1
[6] Bligaard T, Nørskov J K, Dahl S, Matthiesen J, Christensen C H, Sehested J. J Catal, 2004, 224: 206
[7] Dumesic J A, Rudd D F, Aparicio L M, Rekoske J E, Treviño A A. The microkinetics of heterogeneous catalysis. Washington: American Chemical Society, 1993
[8] Trasatti S. J Electroanal Chem Interf Electrochem, 1972, 39: 163
[9] Jacobsen C J H, Dahl S, Clausen B S, Bahn S, Logadottir A, Nørskov J K. J Am Chem Soc, 2001, 123: 8404
[10] Toulhoat H, Raybaud P. J Catal, 2003, 216: 63
[11] Quaino P, Juarez F, Santos E, Schmickler W. Beilstein J Nanotechnol, 2014, 5: 846
[12] Liu Z-P. Pure Appl Chem, 2004, 76: 2069
[13] Becke A D. J Chem Phys, 2014, 140: 18A301
[14] Hou Y, Wang D, Yang X H, Fang W Q, Zhang B, Wang H F, Lu G Z, Hu P, Zhao H J, Yang H G. Nat Commun, 2013, 4: 1583
[15] Medford A J, Wellendorff J, Vojvodic A, Studt F, Abild-Pedersen F, Jacobsen K W, Bligaard T, Norskov J K. Science, 2014, 345: 197
[16] Chorkendorff I, Niemantsve J W. Concepts of Modern Catalysis and Kinetics. Weinheim: Wiley-VCH, 2003
[17] Honkala K, Hellman A, Remediakis I N, Logadottir A, Carlsson A, Dahl S, Christensen C H, Nørskov J K. Science, 2005, 307: 555
[18] van Santen R A, Neurock M, Shetty S G. Chem Rev, 2010, 110: 2005
[19] Nørskov J K, Bligaard T, Logadottir A, Bahn S, Hansen L B, Bollinger M, Bengaard H, Hammer B, Sljivancanin Z, Mavrikakis M, Xu Y, Dahl S, Jacobsen C J H. J Catal, 2002, 209: 275
[20] Logadottir A, Rod T H, Nørskov J K, Hammer B, Dahl S, Jacobsen C J H. J Catal, 2001, 197: 229
[21] Evans M G, Polanyi M. Trans Faraday Soc, 1938, 34: 11
[22] Brønsted J N. Chem Rev, 1928, 5: 231
[23] Liu Z-P, Hu P. J Chem Phys, 2001, 114: 8244
[24] Michaelides A, Liu Z-P, Zhang C J, Alavi A, King D A, Hu P. J Am Chem Soc, 2003, 125: 3704
[25] Yang B, Burch R, Hardacre C, Headdock G, Hu P. ACS Catal, 2014, 4: 182
[26] Cheng J, Hu P. Angew Chem Int Ed, 2011, 50: 7650
[27] Cheng J, Hu P, Ellis P, French S, Kelly G, Lok C M. J Phys Chem C, 2008, 112: 1308
[28] Jones G, Bligaard T, Abild-Pedersen F, Nørskov J K. J Phys Condens Mat, 2008, 20: 064239/1
[29] Abild-Pedersen F, Greeley J, Studt F, Rossmeisl J, Munter T R, Moses P G, Skúlason E, Bligaard T, Nørskov J K. Phys Rev Lett, 2007, 99: 016105
[30] Cheng J, Hu P. J Am Chem Soc, 2008, 130: 10868
[31] Falsig H, Hvolbaek B, Kristensen I S, Jiang T, Bligaard T, Christensen C H, Norskov J K. Angew Chem Int Ed, 2008, 47: 4835
[32] Sabatier P. Berichte Deutschen Chem Gesellschaft, 1911, 44: 1984
[33] Sabatier P. La Catal Chimie Organique. Paris: Berauge, 1920
[34] Parsons R. In: Santos E, Schmickle W, ed. Catalysis in Electrochemistry. New York: John Wiley & Sons, Inc, 2011: 1
[35] Atkins P, de Paula J. Physical Chemistry, 10th Ed. Oxford: Oxford University Press, 2014
[36] Wang H F, Guo Y L, Lu G Z, Hu P. J Chem Phys, 2009, 130: 224701
[37] Dumesic J A. J Catal, 2001, 204: 525
[38] Dumesic J A. J Catal, 1999, 185: 496
[39] Bligaard T, Nørskov J K. In: Nilsson A, Pettersson L G M, Nørskov J K. ed. Chemical Bonding at Surface and Interface. Amsterdam: Elsevier, 2008. 255
[40] Ichikawa S. Chem Eng Sci, 1990, 45: 529
[41] Boisen A, Dahl S, Nørskov J K, Christensen C H. J Catal, 2005, 230: 309
[42] Kozuch S, Shaik S. J Phys Chem A, 2008, 112: 6032
[43] Vojvodic A, Medford A J, Studt F, Abild-Pedersen F, Khan T S, Bligaard T, Nørskov J K. Chem Phys Lett, 2014, 598: 108
[44] Liu H C, Wang H, Shen J H, Sun Y, Liu Z M. React Kinet Catal Lett, 2008, 93: 11
[45] Ruban A, Hammer B, Stoltze P, Skriver H L, Nørskov J K. J Mol Catal A, 1997, 115: 421
[46] Xing J, Jiang H B, Chen J F, Li Y H, Wu L, Yang S, Zheng L R, Wang H F, Hu P, Zhao H J, Yang H G. J Mater Chem, 2013, 1: 15258
[47] Li Y H, Xing J, Chen Z J, Li Z, Tian F, Zheng L R, Wang H F, Hu P, Zhao H J, Yang H G. Nat Commun, 2013, 4: 2500
[48] Xing J, Chen J F, Li Y H, Yuan W T, Zhou Y, Zheng L R, Wang H F, Hu P, Wang Y, Zhao H J, Wang Y, Yang H G. Chem Eur J, 2014, 20: 2138
[49] Zhang B, Wang D, Hou Y, Yang S, Yang X H, Zhong J H, Liu J, Wang H F, Hu P, Zhao H J, Yang H G. Sci Rep, 2013, 3: 1836
[50] Hou Y, Chen Z P, Wang D, Zhang B, Yang S, Wang H F, Hu P, Zhao H J, Yang H G. Small, 2014, 10: 484
[51] Zhang B, Zhang N N, Chen J F, Hou Y, Yang S, Guo J W, Yang X H, Zhong J H, Wang H F, Hu P, Zhao H J, Yang H G. Sci Rep, 2013, 3: 3109