Formic acid dehydrogenation on surfaces - A review of computational aspect

Journal of Theoretical and Computational Chemistry

Volumn 12, Issue 7, 2013, Pages

  Luo, Qiquan ^a   Beller, Matthias ^a   Jiao, Haijun ^a  

^a UNIVERSITY OF ROSTOCK   (Germany)

Author keywords

Calculation; Catalysis; Formic acid; Hydrogen formation

Indexed keywords

EID: 84884521084     PISSN: 02196336     EISSN: None     Source Type: Journal    
DOI: 10.1142/S0219633613300012     Document Type: Article

References (104)

1. Loges B, Boddien A, Gärtner F, Junge H, Beller M, Catalytic generation of hydrogen from formic acid and its derivatives: Useful hydrogen storage materials, Top Catal 53:902, 2010.
2. Mailhe A, Sabatier P, CHIMIE ORGANIQUE - Sur la décomposition catalytique de l'acide formique, ComptRend 152:1212, 1912.
3. Mars P, Scholten JJF, Zwietering P, The catalytic decomposition of formic acid, Adv Catal 14:35, 1963.
4. Trillo JM, Munuera G, Criado JM, Catalytic decomposition of formic acid on metal oxides, Catal Rev 7:51, 1972.
5. Madix RJ, Reaction kinetics and mechanism on metal single crystal surfaces, Adv Catal 29:1, 1980.
6. Columbia MR, Thiel PA, The interaction of formic acid with transition metal surfaces, studied in ultrahigh vacuum, J Elect Chem 369:1, 1994.
7. Tedsree K, Li T, Jones S, Chan CWA, Yu KMK, Bagot PAJ, Marquis EA, Smith GDW, Tsang SCE, Hydrogen production from formic acid decomposition at room temperature using a Ag-Pd core-shell nanocatalysts, Nature Nanotech 6:302, 2011.
8. Fang PP, Duan S, Lin XD, Anema JR, Li JF, Buriez O, Ding Y, Fan FR, Wu DY, Ren B, Wang ZL, Amatore C, Tian ZQ, Tailoring Au-core Pd-shell Pt-cluster nanoparticles for enhanced electrocatalytic activity, Chem Sci 2:531, 2011.
9. Bi QY, Du XL, Liu YM, Cao Y, He HY, Fan KN, Efficient subnanometric gold-catalyzed hydrogen generation via formic acid decomposition under ambient conditions, J Am Chem Soc 134:8926, 2012.
10. Flaherty DW, Berglund SP, Mullins CB, Selective decomposition of formic acid on molybdenum carbide: A new reaction pathway, J Catal 269:33, 2010.
11. 2C/carbon catalysts, Catal Lett 138:23, 2010.
12. 2, J Phys Chem C 115:15459, 2011.
13. 3Pb-Pt electrocatalysts for formic acid oxidation, ACS Nano 6:2818, 2012.
14. Cuesta A, Cabello G, Osawa M, Gutiérrez C, Mechanism of the electrocatalytic oxidation of formic acid on metals, ACS Catal 2:728, 2012.
15. 3 industrial catalysts, Science 336:893, 2012.
16. Zhang S, Metin Ö, Su D, Sun S, Monodisperse AgPd alloy nanoparticles and their superior catalysis for the dehydrogenation of formic acid, Angew Chem Int Ed 52:3681,2013.
17. Wang ZL, Yan JM, Ping Y, Wang HL, Zheng WT, Jiang Q, An efficient CoAuPd/C catalyst for hydrogen generation from formic acid at room temperature, Angew Chem Int Ed 52:4406, 2013.
18. Johnson TC, Morris DJ, Wills M, Hydrogen generation from formic acid and alcohols using homogeneous catalysts, Chem Soc Rev 39:81, 2010.
19. 2 fuel cells, Angew Chem Int Ed 47:3962, 2008.
20. Fellay C, Dyson PJ, Laurenczy G, A viable hydrogen-storage system based on selective formic acid decomposition with a ruthenium catalyst, Angew Chem Int Ed 47:3966,2008.
21. Fukuzumi S, Bioinspired energy conversion systems for hydrogen production and storage, Eur J Inorg Chem 1351, 2008.
22. Boddien A, Loges B, Gärtner F, Torborg C, Fumino K, Junge H, Ludwig R, Beller M, Beller M, Iron-catalyzed hydrogen production from formic acid, J Am Chem Soc 132:8924, 2010.
23. Boddien A, Mellmann D, Gártner F, Jackstell R, Junge H, Dyson PJ, Laurenczy G, Ludwig R, Efficient dehydrogenation of formic acid using an iron catalyst, Science 333:1733, 2011.
24. Hammer B, Nørskov JK, Theoretical surface science and catalysis - Calculations and concepts, Adv Catal 45:71, 2000.
25. Inderwildi OR, Jenkins SJ, In-silico investigations in heterogeneous catalysis - Combustion and synthesis of small alkanes, Chem Soc Rev 37:2274, 2008.
26. Torrent M, Solà M, Frenking G, Theoretical studies of some transition-metal-mediated reactions of industrial and synthetic importance, Chem Rev 100:439, 2000.
27. Niu S, Hall MB, Theoretical studies on reactions of transition-metal complexes, Chem Rev 100:353, 2000.
28. López N, Almora-Barrios N, Carchini G, Błoński P, Bellarosa L, Garcí-Muelas R, Novell-Leruth G, García-Motac M, State-of-the-art and challenges in theoretical simulations of heterogeneous catalysis at the microscopic level, Catal Sci Technol 2:2405, 2012.
29. Wiest O, Wu Y (eds.), Computational Organometallic Chemistry, Springer, Heidelberg,2012.
30. Santen RAV, Neurock M (eds.), Molecular Heterogeneous Catalysis: A Conceptual, Computational Approach, Wiley-Vch, Weinhem, 2006.
31. Leitner W, Dinjus E, Gaßner F, Activation of carbon dioxide: IV. Rhodium-catalysed hydrogenation of carbon dioxide to formic acid, J Organomet Chem 475:257, 1994.
32. Maseras F, Lledós A (eds.), Computational Modeling of Homogeneous Catalysis, Kluwer Academic Publishers, Dordrecht, pp. 79-105, 2002.
33. Ohnishi YY, Nakao Y, Sato H, Sakaki S, Ruthenium(II)-catalyzed hydrogenation of carbon dioxide to formic acid. Theoretical study of significant acceleration by water molecules, Organometallics 25:3352, 2006.
34. Ohnishi YY, Matsunaga T, Nakao Y, Sato H, Sakaki S, Ruthenium(II)- catalyzed hydrogenation of carbon dioxide to formic acid. Theoretical study of real catalyst, ligand effects, and solvation effects, J Am Chem Soc 127:4021, 2005.
35. Musashi Y, Sakaki S, Theoretical study of ruthenium-catalyzed hydrogenation of carbon dioxide into formic acid. Reaction mechanism involving a new type of σ-bond metathesis, J Am Chem Soc 122:3867, 2000.
36. Musashi Y, Sakaki S, Theoretical study of rhodium(III)-catalyzed hydrogenation of carbon dioxide into formic acid. Significant differences in reactivity among rhodium(III), rhodium(I), and ruthenium(II) complexes, J Am Chem Soc 124:7588, 2002.
37. Wang C, Zhang R, Lin Z, A comparative study on intermolecular hydrogen bond interactions in molecular dimers using different levels of computational methods, J Theoret Computat Chem 11:1237, 2012.
38. Chen Q, Liu Z, Wong CH, An ab initio molecular dynamics study on the solvation of formate ion and formic acid in water, J Theoret Computat Chem 11:1019, 2012.
39. Zhang Y, Ma N, Wang W, Assessment of the performance of the M05-class and M06- class functionals for the structure and geometry of the hydrogen-bonded and halogenbonded complexes, J Theoret Computat Chem 11:1165, 2012.
40. Chen YX, Heinen M, Jusys Z, Behm RJ, Kinetics and mechanism of the electrooxidation of formic acid - Spectroelectrochemical studies in a flow cell, Angew Chem Int Ed 45:981, 2006.
41. Bakó I, Pálinkás G, Vibration of small molecules on Pt(111) surface, Surf Sci 600:3809,2006.
42. Salciccioli M, Edie SM, Vlachos DG, Adsorption of acid, ester, and ether functional groups on Pt: Fast prediction of thermochemical properties of adsorbed oxygenates via DFT-based group additivity methods, J Phys Chem C 116:1873, 2012.
43. Hartnig C, Grimminger J, Spohr E, Adsorption of formic acid on Pt(111) in the presence of water, J Elect Chem 607:133, 2007.
44. Neurock M, Janik M, Wieckowski A, A first principles comparison of the mechanism and site requirements for the electrocatalytic oxidation of methanol and formic acid over Pt, Faraday Discuss 140:363, 2008.
45. Zhong W, Zhang D, New insight into the CO formation mechanism during formic acid oxidation on Pt(111), Catal Commun 29:82, 2012.
46. Zhong W, Wang R, Zhang D, Liu C, Theoretical study of the oxidation of formic acid on the PtAu(111) surface in the continuum water solution phase, J Phys Chem C 116:24143, 2012.
47. 2O interface from periodic DFT calculations integrated with a continuum solvation model, J Phys Chem C 113:17502,2009.
48. Peng B, Wang HF, Liu ZP, Cai WB, Combined surface-enhanced infrared spectroscopy and first-principles study on electro-oxidation of formic acid at Sb-modified Pt electrodes, J Phys Chem C 114:3102, 2010.
49. Gao W, Keith JA, Anton J, Jacob T, Oxidation of formic acid on the Pt(111) surface in the gas phase, Dalton Trans 39:8450, 2010.
50. Gao W, Keith JA, Anton J, Jacob T, Theoretical elucidation of the competitive electrooxidation mechanisms of formic acid on Pt(111), J Am Chem Soc 132:18377, 2010.
51. Gao W, Mueller JE, Jiang Q, Jacob T, The role of co-adsorbed CO and OH in the electrooxidation of formic acid on Pt(111), Angew Chem Int Ed 51:9448, 2012.
52. Segall MD, Lindan PLD, Probert MJ, Pickard CJ, Hasnip PJ, Clark SJ, Payne MC, First-principles simulation: Ideas, illustrations and the CASTEP code, J PhysCond Matt 14:2717, 2002.
53. Kresse G, Hafner J, Ab initio molecular dynamics for liquid metals, Phys Rev B 47:558,1993.
54. 2(001), J Phys Chem C 112:14883, 2008.
55. Barteau MA, Linear free energy relationships for C1-oxygenate decomposition on transition metal surfaces, Catal Lett 8:175, 1991.
56. Larsen R, Ha S, Zakzeski J, Masel RI, Unusually active palladium-based catalysts for the electrooxidation of formic acid, J Power Sources 157:78, 2006.
57. Zhou S, Qian C, Chen X, Comparative theoretical study of adsorption and dehydrogenation of formic acid, hydrazine and isopropanol on Pd(111) surface, Catal Lett 141:726, 2011.
58. Luo Q, Feng G, Beller M, Jiao H, Formic acid dehydrogenation on Ni(111) and comparison with Pd(111) and Pt(111), J Phys Chem C 116:4149, 2012.
59. Zheng T, Stacchiola D, Saldin DK, James J, Sholl DS, Tysoe WT, The structure of formate species on Pd(111) calculated by density functional theory and determined using low energy electron diffraction, Surf Sci 574:166, 2005.
60. Hu C, Ting SW, Chan KY, Huang W, Reaction pathways derived from DFT for understanding catalytic decomposition of formic acid into hydrogen on noble metals, Int J Hydrogen Energy 37:15956, 2012.
61. 2 formation from HCOOH decomposition on Pd surface: A theoretical study, J Phys Chem C 116:22266,2012.
62. Yuan DW, Liu ZR, Atomic ensemble effects on formic acid oxidation on PdAu electrode studied by first-principles calculations, J Power Sources 224:241, 2013.
63. 7 cluster, J Phys Chem A 116:11745, 2012.
64. 2 hydrogenation to formic acid on Ni(111), J Phys Chem C 116:3001, 2012.
65. 2 hydrogenation to formic acid on Ni(110), Surf Sci 606:1050, 2012.
66. 2 on nickel surfaces, J Phys Chem B 109:18956, 2005.
67. Vesselli E, De Rogatis L, Ding X, Baraldi A, Savio L, Vattuone L, Rocca M, Fornasiero P, Peressi M, Baldereschi A, Rosei R, Comelli G, Carbon dioxide hydrogenation on Ni(110), J Am Chem Soc 130:11417, 2008.
68. 2 on nickel: The role of formate and carbon monoxide, J Phys Chem Lett 1:402, 2010.
69. Tao SX, Wang GC, Bu XH, Effect of pre-covered oxygen on the dehydrogenation reactions over copper surface: A density functional theory study, J Phys Chem B 110:26045, 2006.
70. Wang GC, Morikawa Y, Matsumoto T, Nakamura J, Why is formate synthesis insensitive to copper surface structures?, J Phys Chem B 110:9, 2006.
71. Mei D, Xu L, Henkelman G, Dimer saddle point searches to determine the reactivity of formate on Cu(111), J Catal 258:44, 2008.
72. Beltramo GL, Shubina TE, Koper MTM, Oxidation of formic acid and carbon monoxide on gold electrodes studied by surface-enhanced Raman spectroscopy and DFT, Chem-PhysChem 6:2597, 2005.
73. Xu J, Yuan D, Yang F, Mei D, Zhang Z, Chen YX, On the mechanism of the direct pathway for formic acid oxidation at a Pt(111) electrode, Phys Chem Chem Phys 15:4367, 2013.
74. 2(110), Chem Soc Rev 37:2328, 2008.
75. 2(110), Catal Lett 46:83, 1997.
76. 2(110), Surf Sci 409:336, 1998.
77. 2(110), Appl Surf Sci 166:370, 2000.
78. 2(110) surface: The role of hydrogen, Surf Sci 461:191, 2000.
79. 2(110) surfaces, Surf Sci 380:352, 1997.
80. 2 anatase (101) surfaces by DFT calculations, J Phys Chem B 104:1300,2000.
81. 2(101), Nat Mater 5:665, 2006.
82. 2 anatase (101), J Catal 278:321, 2011.
83. 2(101), J Phys Chem C 115:2738,2011.
84. 2(101) surface, J Catal 249:134, 2007.
85. 2(001): Geometries, energetics, and effects of coverage, hydration, and reconstruction, J Phys Chem B 110:2804, 2006.
86. 2 surfaces, J Phys Chem C 112:6594, 2008.
87. 2 nanotubes: Effect of the surface curvature, J Phys Chem C 115:2179, 2011.
88. 2(110) surface, J Phys Chem B 108:14446, 2004.
89. 2(110) by in situ scanning tunneling microscopic observation, J Phys Chem B 109:18831, 2005.
90. 2(110) surface, J Phys Chem C 111:16379, 2007.
91. 2 catalysts: A periodic DFT analysis, J Phys Chem C 115:21755, 2011.
92. Nakatsuji H, Yoshimoto M, Hada M, Domen K, Hirose C, Theoretical study on the chemisorption and the surface reaction of HCOOH on a MgO(001) surface, Surf Sci 336:232, 1995.
93. Szymański MA, Gillan MJ, The energetics of adsorption of HCOOH on the MgO(100) surface, Surf Sci 367:135, 1996.
94. Lintuluoto M, Nakatsuji H, Hada M, Kanai H, Theoretical study of the decomposition of HCOOH on an MgO(100) surface, Surf Sci 429:133, 1999.
95. Nakatsuji H, Yoshimoto M, Umemura Y, Takagi S, Hada M, Theoretical study of the chemisorption and surface reaction of HCOOH on a ZnO(100) surface, J Phys Chem 100:694, 1996.
96. Yoshimoto M, Takagi S, Umemura Y, Hada M, Nakatsuji H, Theoretical study on the decomposition of HCOOH on a ZnO(100) surface, J Catal 173:53, 1998.
97. Persson P, Ojamäe L, Periodic Hartree-Fock study of the adsorption of formic acid on ZnO(10-10), Chem Phys Lett 321:302, 2000.
98. Persson P, Lunell S, Ojamäe L, Quantum chemical prediction of the adsorption conformations and dynamics at HCOOH-covered ZnO(10-10) surfaces, Int J Quantum Chem 89:172, 2002.
99. Lenz A, Selegård L, Söderlind F, Larsson A, Holtz PO. Uvdal K, Ojamäe L, Käll PO, ZnO nanoparticles functionalized with organic acids: An experimental and quantumchemical study, J Phys Chem C 113:17332, 2009.
100. Miura T, Kobayashi H, Domen K, Density functional study of formate decomposition on NiO(111) surface, J Phys Chem B 105:10001, 2001.
101. 2(110) as a function of oxygen pressure, Phys Rev B 65:035406, 2001.
102. 2, Phys Rev B 68:045407, 2003.
103. 2C facets from ab initio atomistic thermodynamics, J Phys Chem C 115:22360, 2011.
104. 2C surfaces, J Phys Chem C 116:6340, 2012.