Citation: Li Mengting, Zheng Xingqun, Li Li, Wei Zidong. Research Progress of Hydrogen Oxidation and Hydrogen Evolution Reaction Mechanism in Alkaline Media[J]. Acta Physico-Chimica Sinica, ;2021, 37(9): 200705. doi: 10.3866/PKU.WHXB202007054 shu

Research Progress of Hydrogen Oxidation and Hydrogen Evolution Reaction Mechanism in Alkaline Media

The State Key Laboratory of Power Transmission Equipment and System Security and New Technology, Chongqing Key Laboratory of Chemical Process for Clean Energy and Resource Utilization, School of Chemistry and Chemical Engineering, Chongqing University, Chongqing 401331, China

Corresponding author: Li Li, liliracial@cqu.edu.cn Wei Zidong, zdwei@cqu.edu.cn
Received Date: 21 July 2020
Revised Date: 13 August 2020
Accepted Date: 14 August 2020
Available Online: 19 August 2020
Fund Project: the National Natural Science Foundation of China 21822803the National Natural Science Foundation of China 91834301The project was supported by the National Natural Science Foundation of China (21822803, 91834301, 21576032)the National Natural Science Foundation of China 21576032

Hydrogen oxygen fuel cells and water electrolysis serves as two important systems for realizing the recycling of hydrogen energy, which involves two crucial electrochemical reactions, the hydrogen oxidation reaction (HOR) and the hydrogen evolution reaction (HER). The kinetics of HOR/HER in alkaline media is 2 or 3 orders of magnitude slower than that in acidic media, which is the main bottleneck that hinders the development of alkaline membrane fuel cells and alkaline water electrolysis. Thus, clarifying the underlying difference of HOR/HER activity in alkaline and acid electrolytes, and exploring the alkaline HOR/HER mechanism are the significant challenges for widely commercial application of low temperature alkaline energy conversion devices. Here, this paper briefly reviews the related explanations and controversies about the alkaline HOR/HER mechanism in recent years, including bifunctional mechanism, hydrogen binding energy (HBE) theory and electronic effect. The bifunctional mechanism emphasizes the influence of water dissociation and OH adsorption on HER and HOR, respectively, which possesses guiding significance for designing and fabricating composite catalysts. The HBE theory stresses that H_ad is the key reaction intermediate of HOR/HER, and other external factors, such as electrode potential, pH, ions and so on, affect the HOR/HER mechanism and kinetics by disturbing HBE. HBE is widely considered to be the only activity descriptor of HOR/HER. The electronic effect emphasizes the role of catalysts' composition and reaction intermediates in regulating electronic structure of active sites and changing HOR/HER mechanism. It provides an effective strategy to construct active sites and optimize catalytic activity. In addition, we summarize the theoretical simulation methods of electrochemical interface and their applications in exploring HOR/HER mechanism. In-depth theoretical simulation of HOR/HER mechanism requires the establishment of a more reasonable explicit solvation model on electrode/electrolyte interface and the combination of density functional theory (DFT), ab initio molecular dynamics (AIMD), and microkinetic model, to calculate the electronic structure and the dynamic processes of electrode/electrolyte interface, such as bond breaking and formation, solvent recombination, and proton migration in the electric double layer during reaction process, and then to analyze the HOR/HER mechanism and reaction kinetics under different electrode potentials and electrolytes. The present review is helpful for understanding the ongoing developments of HOR/HER mechanism. And the combination of experiment and theoretical calculation can be employed to explore the pH-dependence of HOR/HER deeply, and design novel HOR/HER catalysts with high activity and stability.
- Fuel cell,
- Water electrolysis,
- Hydrogen oxidation reaction,
- Hydrogen evolution reaction,
- pH-effect,
- Density functional theory,
- Molecular dynamics
1. [1]
  Dresselhaus, M. S.; Thomas, I. L. Nature 2001, 414, 332. doi: 10.1038/35104599 doi: 10.1038/35104599
2. [2]
  Dincer, I.; Acar, C. Int. J. Hydrogen Energy 2015, 40, 11094. doi: 10.1016/j.ijhydene.2014.12.035 doi: 10.1016/j.ijhydene.2014.12.035
3. [3]
  Edwards, P. P.; Kuznetsov, V. L.; David, W. I. F.; Brandon, N. P. Energy Policy 2008, 36, 4356. doi: 10.1016/j.enpol.2008.09.036 doi: 10.1016/j.enpol.2008.09.036
4. [4]
  Hosseini, S. E.; Wahid, M. A. Renew. Sust. Energ. Rev. 2016, 57, 850. doi: 10.1016/j.rser.2015.12.112 doi: 10.1016/j.rser.2015.12.112
5. [5]
  Yi, B. L. Chinese Battery Industry 2002, 8, 16.
6. [6]
  Yang, T. Y.; Cui, C.; Rong, H. P.; Zhang, J. T.; Wang, D. S. Acta Phys. -Chim. Sin. 2020, 36, 2003047. doi: 10.3866/PKU.WHXB202003047
7. [7]
  Juarez, F.; Salmazo, D.; Quaino, P.; Schmickler, W. Electrocatalysis 2019, 10, 584. doi: 10.1007/s12678-019-00546-1 doi: 10.1007/s12678-019-00546-1
8. [8]
  Yang, F. L.; Bao, X.; Li, P.; Wang, X. W.; Cheng, G. Z.; Chen, S. L.; Luo, W. Angew. Chem. Int. Ed. 2019, 58, 1. doi: 10.1002/anie.201908194 doi: 10.1002/anie.201908194
9. [9]
  Chang, J. F.; Xiao, Y.; Luo, Z. Y.; Ge, J. J.; Liu, C. P.; Xing, W. Acta Phys. -Chim. Sin. 2016, 32, 1556. doi: 10.3866/PKU.WHXB201604291
10. [10]
  Wang, J.; Wei, Z. D. Acta Phys. -Chim. Sin. 2017, 33, 886. doi: 10.3866/PKU.WHXB201702092
11. [11]
  Sheng, W. C.; Gasteiger, H. A.; Shao-Horn, Y. J. Electrochem. Soc. 2010, 157, B1529. doi: 10.1149/1.3483106 doi: 10.1149/1.3483106
12. [12]
  Huang, J.; Li, P.; Chen, S. L. J. Phys. Chem. C 2019, 123, 17325. doi: 10.1021/acs.jpcc.9b03639 doi: 10.1021/acs.jpcc.9b03639
13. [13]
  Tian, X. Y.; Zhao, P. C.; Sheng, W. C. Adv. Mater. 2019, 31, e1808066. doi: 10.1002/adma.201808066 doi: 10.1002/adma.201808066
14. [14]
  Davydova, E. S.; Mukerjee, S.; Jaouen, F.; Dekel, D. R. ACS Catal. 2018, 8, 6665. doi: 10.1021/acscatal.8b00689 doi: 10.1021/acscatal.8b00689
15. [15]
  Campos-Roldán, C. A.; Alonso-Vante, N. Electrochem. Energy Rev. 2019, 2, 312. doi: 10.1007/s41918-019-00034-6 doi: 10.1007/s41918-019-00034-6
16. [16]
  Mahmood, N.; Yao, Y. D.; Zhang, J. W.; Pan, L.; Zhang, X. W.; Zou, J. J. Adv. Sci. 2018, 5, 1700464. doi: 10.1002/advs.201700464 doi: 10.1002/advs.201700464
17. [17]
  Shao, Q.; Wang, P.; Huang, X. Adv. Funct. Mater. 2019, 29, 1806419. doi: 10.1002/adfm.201806419 doi: 10.1002/adfm.201806419
18. [18]
  Morales-Guio, C. G.; Stern, L. A.; Hu, X. Chem. Soc. Rev. 2014, 43, 6555. doi: 10.1039/c3cs60468c doi: 10.1039/c3cs60468c
19. [19]
  Zheng, Y.; Jiao, Y.; Vasileff, A.; Qiao, S. Z. Angew. Chem. Int. Ed. 2018, 57, 7568. doi: 10.1002/anie.201710556 doi: 10.1002/anie.201710556
20. [20]
  Jia, Q. Y.; Liu, E. S.; Jiao, L.; Li, J. K.; Mukerjee, S. Curr. Opin. Electrochem. 2018, 12, 209. doi: 10.1016/j.coelec.2018.11.017 doi: 10.1016/j.coelec.2018.11.017
21. [21]
  Shinagawa, T.; Garcia-Esparza, A. T.; Takanabe, K. Sci. Rep. 2015, 5, 13801. doi: 10.1038/srep13801 doi: 10.1038/srep13801
22. [22]
  St. John, S.; Atkinson, R. W.; Unocic, R. R.; Zawodzinski, T. A.; Papandrew, A. B. J. Phys. Chem. C 2015, 119, 13481. doi: 10.1021/acs.jpcc.5b03284 doi: 10.1021/acs.jpcc.5b03284
23. [23]
  Montero, M. A.; Gennero de Chialvo, M. R.; Chialvo, A. C. J. Power Sources 2015, 283, 181. doi: 10.1016/j.jpowsour.2015.02.133 doi: 10.1016/j.jpowsour.2015.02.133
24. [24]
  Montero, M. A.; de Chialvo, M. R. G.; Chialvo, A. C. J. Electroanal. Chem. 2016, 767, 153. doi: 10.1016/j.jelechem.2016.02.024 doi: 10.1016/j.jelechem.2016.02.024
25. [25]
  Markovic, N. M.; Grgur, B. N.; Ross, P. N. J. Phys. Chem. B 1997, 101, 5405. doi: 10.1021/jp970930d doi: 10.1021/jp970930d
26. [26]
  Voiry, D.; Chhowalla, M.; Gogotsi, Y.; Kotov, N. A.; Li, Y.; Penner, R. M.; Schaak, R. E.; Weiss, P. S. ACS Nano 2018, 12, 9635. doi: 10.1021/acsnano.8b07700 doi: 10.1021/acsnano.8b07700
27. [27]
  Zheng, J.; Sheng, W. C.; Zhuang, Z. B.; Xu, B. J.; Yan, Y. S. Sci. Adv. 2016, 2, e1501602. doi: 10.1126/sciadv.1501602 doi: 10.1126/sciadv.1501602
28. [28]
  Haynes, W. M.; Lide, D. R.; Bruno, T. J. CRC Handbook of Chemistry and Physics, 97th.; CRC Press: Boca Raton-London-New York, 2016; pp. 6 (259)–6 (262).
29. [29]
  Rheinländer, P. J.; Herranz, J.; Durst, J.; Gasteiger, H. A. J. Electrochem. Soc. 2014, 161, F1448. doi: 10.1149/2.0501414jes doi: 10.1149/2.0501414jes
30. [30]
  Zheng, J.; Yan, Y. S.; Xu, B. J. J. Electrochem. Soc. 2015, 162, F1470. doi: 10.1149/2.0501514jes doi: 10.1149/2.0501514jes
31. [31]
  Simon, C.; Hasché, F.; Gasteiger, H. A. J. Electrochem. Soc. 2017, 164, F591. doi: 10.1149/2.0691706jes doi: 10.1149/2.0691706jes
32. [32]
  Popczun, E. J.; Read, C. G.; Roske, C. W.; Lewis, N. S.; Schaak, R. E. Angew. Chem. Int. Ed. 2014, 53, 5427. doi: 10.1002/anie.201402646 doi: 10.1002/anie.201402646
33. [33]
  Durst, J.; Simon, C.; Hasché, F.; Gasteiger, H. A. J. Electrochem. Soc. 2014, 162, F190. doi: 10.1149/2.0981501jes doi: 10.1149/2.0981501jes
34. [34]
  Conway, B. E.; Bai, L. J. Electroanal. Chem. 1986, 198, 149. doi: 10.1016/0022-0728(86)90033-1 doi: 10.1016/0022-0728(86)90033-1
35. [35]
  Strmcnik, D.; Uchimura, M.; Wang, C.; Subbaraman, R.; Danilovic, N.; van der Vliet, D.; Paulikas, A. P.; Stamenkovic, V. R.; Markovic, N. M. Nat. Chem. 2013, 5, 1. doi: 10.1038/nchem.1574 doi: 10.1038/nchem.1574
36. [36]
  Subbaraman, R.; Tripkovic, D.; Chang, K. C.; Strmcnik, D.; Paulikas, A. P.; Hirunsit, P.; Chan, M.; Greeley, J.; Stamenkovic, V.; Markovic, N. M. Nat. Mater. 2012, 11, 550. doi: 10.1038/nmat3313 doi: 10.1038/nmat3313
37. [37]
  Li, J. K.; Ghoshal, S.; Bates, M. K.; Miller, T. E.; Davies, V.; Stavitski, E.; Attenkofer, K.; Mukerjee, S.; Ma Z. F.; Jia, Q. Y. Angew. Chem. Int. Ed. 2017, 56, 15594. doi: 10.1002/anie.201708484 doi: 10.1002/anie.201708484
38. [38]
  Subbaraman, R.; Tripkovic, D.; Strmcnik, D.; Chang, K. C.; Uchimura, M.; Paulikas, A. P.; Stamenkovic, V. R.; Markovic, N. M. Science 2011, 334, 1256. doi: 10.1126/science.1211934 doi: 10.1126/science.1211934
39. [39]
  Danilovic, N.; Subbaraman, R.; Strmcnik, D.; Chang, K. C.; Paulikas, A. P.; Stamenkovic, V. R.; Markovic, N. M. Angew. Chem. Int. Ed. 2012, 51, 12663. doi: 10.1002/anie.201204842 doi: 10.1002/anie.201204842
40. [40]
  Peng, L. S.; Liao, M. S.; Zheng, X. Q.; Nie, Y.; Zhang, L.; Wang, M. J.; Xiang, R.; Wang, J.; Li, L.; Wei, Z. D. Chem. Sci. 2020, 11, 2487. doi: 10.1039/C9SC04603H doi: 10.1039/C9SC04603H
41. [41]
  Durst, J.; Siebel, A.; Simon, C.; Hasché, F.; Herranz, J.; Gasteiger, H. A. Energy Environ. Sci. 2014, 7, 2255. doi: 10.1039/c4ee00440j doi: 10.1039/c4ee00440j
42. [42]
  Ledezma-Yanez, I.; Wallace, W. D. Z.; Sebastián-Pascual, P.; Climent, V.; Feliu, J. M.; Koper, M. T. M. Nat. Energy 2017, 2. 1. doi: 10.1038/nenergy.2017.31
43. [43]
  Angerstein-Kozlowska, H.; Conway, B. E.; Hamelin, A. J. Electroanal. Chem. 1990, 277, 233. doi: 10.1016/0022-0728(90)85105-E doi: 10.1016/0022-0728(90)85105-E
44. [44]
  Alesker, M.; Page, M.; Shviro, M.; Paska, Y.; Gershinsky, G.; Dekel, D. R.; Zitoun, D. J. Power Sources 2016, 304, 332. doi: 10.1016/j.jpowsour.2015.11.026 doi: 10.1016/j.jpowsour.2015.11.026
45. [45]
  Alia, S. M.; Pivovar, B. S.; Yan, Y. S. J. Am. Chem. Soc. 2013, 135, 13473. doi: 10.1021/ja405598a doi: 10.1021/ja405598a
46. [46]
  Ramaswamy, N.; Ghoshal, S.; Bates, M. K.; Jia, Q.; Li, J.; Mukerjee, S. Nano Energy 2017, 41, 765. doi: 10.1016/j.nanoen.2017.07.053 doi: 10.1016/j.nanoen.2017.07.053
47. [47]
  Liu, L.; Liu, Y. Y.; Liu, C. G. J. Am. Chem. Soc. 2020, 142, 4985. doi: 10.1021/jacs.9b13694 doi: 10.1021/jacs.9b13694
48. [48]
  Sheng, W. C.; Myint, M.; Chen, J. G.; Yan, Y. S. Energy Environ. Sci. 2013, 6, 1509. doi: 10.1039/c3ee00045a doi: 10.1039/c3ee00045a
49. [49]
  Sheng, W. C; Zhuang, Z. B.; Gao, M. R.; Zheng, J.; Chen, J. G.; Yan, Y. S. Nat. Commun. 2015, 6, 5848. doi: 10.1038/ncomms6848 doi: 10.1038/ncomms6848
50. [50]
  Rossmeisl, J.; Nørskov, J. K.; Taylor, C. D.; Janik, M. J.; Neurock, M. J. Phys. Chem. B 2006, 110, 21833. doi: 10.1021/jp0631735 doi: 10.1021/jp0631735
51. [51]
  van der Niet, M. J. T. C.; Garcia-Araez, N.; Hernández, J.; Feliu, J. M.; Koper, M. T. M. Catal. Today 2013, 202, 105. doi: 10.1016/j.cattod.2012.04.059 doi: 10.1016/j.cattod.2012.04.059
52. [52]
  Zheng, J.; Nash, J.; Xu, B. J.; Yan, Y. S. J. Electrochem. Soc. 2018, 165, H27. doi: 10.1149/2.0881802jes doi: 10.1149/2.0881802jes
53. [53]
  Cheng, T.; Wang, L.; Merinov, B. V.; Goddard, W. A. J. Am. Chem. Soc. 2018, 140, 7787. doi: 10.1021/jacs.8b04006 doi: 10.1021/jacs.8b04006
54. [54]
  Zheng, J.; Zhuang, Z. B.; Xu, B. J.; Yan, Y. S. ACS Catal. 2015, 5, 4449. doi: 10.1021/acscatal.5b00247 doi: 10.1021/acscatal.5b00247
55. [55]
  Lu, S. Q.; Zhuang, Z. B. J. Am. Chem. Soc. 2017, 139, 5156. doi: 10.1021/jacs.7b00765 doi: 10.1021/jacs.7b00765
56. [56]
  Liu, E. S.; Li, J. K.; Jiao, L.; Doan, H. T. T.; Liu, Z. Y.; Zhao, Z. P.; Huang, Y.; Abraham, K. M.; Mukerjee, S.; Jia, Q. Y. J. Am. Chem. Soc. 2019, 141, 3232. doi: 10.1021/jacs.8b13228 doi: 10.1021/jacs.8b13228
57. [57]
  Schwämmlein, J. N.; Stühmeier, B. M.; Wagenbauer, K.; Dietz, H.; Tileli, V.; Gasteiger, H. A.; El-Sayed, H. A. J. Electrochem. Soc. 2018, 165, H229. doi: 10.1149/2.0791805jes doi: 10.1149/2.0791805jes
58. [58]
  Han, B. C.; van der Ven, A.; Ceder, G.; Hwang, B. J. Phys. Rev. B 2005, 72, 205409. doi: 10.1103/PhysRevB.72.205409 doi: 10.1103/PhysRevB.72.205409
59. [59]
  McCrum, I. T.; Janik, M. J. J. Phys. Chem. C 2015, 120, 457. doi: 10.1021/acs.jpcc.5b10979 doi: 10.1021/acs.jpcc.5b10979
60. [60]
  Strmcnik, D.; Kodama, K.; van der Vliet, D.; Greeley, J.; Stamenkovic, V. R.; Markovic, N. M. Nat. Chem. 2009, 1, 466. doi: 10.1038/nchem.330 doi: 10.1038/nchem.330
61. [61]
  Wang, Y.; Wang, G. W.; Li, G. W.; Huang, B.; Pan, J.; Liu, Q.; Han, J. J.; Xiao, L.; Lu, J. T.; Zhuang, L. Energy Environ. Sci. 2015, 8, 177. doi: 10.1039/c4ee02564d doi: 10.1039/c4ee02564d
62. [62]
  Peng, L. S.; Zheng, X. Q.; Li, L.; Zhang, L.; Yang, N.; Xiong, K.; Chen, H. M.; Li, J.; Wei, Z. D. Appl. Catal. B 2019, 245, 122. doi: 10.1016/j.apcatb.2018.12.035 doi: 10.1016/j.apcatb.2018.12.035
63. [63]
  Jiang, J. X.; Tao, S. C.; He, Q.; Wang, J.; Zhou, Y. Y.; Xie, Z. Y.; Ding, W.; Wei, Z. D. J. Mater. Chem. A 2020, 8, 10168. doi: 10.1039/D0TA02528C doi: 10.1039/D0TA02528C
64. [64]
  Zhou, Y. Y.; Xie, Z. Y.; Jiang, J. X.; Wang, J.; Song, X. Y.; He, Q.; Ding, W.; Wei, Z. D. Nat. Catal. 2020, 3, 454. doi: 10.1038/s41929-020-0446-9 doi: 10.1038/s41929-020-0446-9
65. [65]
  Feng, Z. P.; Li, L.; Zheng, X. Q.; Li, J.; Yang, N.; Ding, W.; Wei, Z. D. J. Phys. Chem. C 2019, 123, 23931. doi: 10.1021/acs.jpcc.9b04731 doi: 10.1021/acs.jpcc.9b04731
66. [66]
  Greeley, J.; Jaramillo, T. F.; Bonde, J.; Chorkendorff, I. B.; Norskov, J. K. Nat. Mater. 2006, 5, 909. doi: 10.1038/nmat1752 doi: 10.1038/nmat1752
67. [67]
  Skúlason, E.; Tripkovic, V.; Bjúrketun, M. E.; Gudmundsdóttir, S. D.; Karlberg, G.; Rossmeisl, J.; Bligaard, T.; Jónsson, H.; Nørskov, J. K. J. Phys. Chem. C 2010, 114, 18182. doi: 10.1021/jp1048887 doi: 10.1021/jp1048887
68. [68]
  Qi, X. Q.; Wei, Z. D.; Li, L.; Ji, M. B.; Li, L. L.; Zhang, Q.; Xia, M. R.; Chen, S. G.; Yang, L. J. Comput. Theor. Chem. 2012, 979, 96. doi: 10.1016/j.comptc.2011.10.021 doi: 10.1016/j.comptc.2011.10.021
69. [69]
  Vasić, D. D.; Pašti, I. A.; Mentus, S. V. Int. J. Hydrogen Energy 2013, 38, 5009. doi: 10.1016/j.ijhydene.2013.02.020 doi: 10.1016/j.ijhydene.2013.02.020
70. [70]
  Liang, Z.; Zhong, X. L.; Li, T. Q.; Chen, M.; Feng, G. ChemElectroChem 2019, 6, 260. doi: 10.1002/celc.201800601 doi: 10.1002/celc.201800601
71. [71]
  Bjorneholm, O.; Hansen, M. H.; Hodgson, A.; Liu, L. M.; Limmer, D. T.; Michaelides, A.; Pedevilla, P.; Rossmeisl, J.; Shen, H.; Tocci, G.; et al. Chem. Rev. 2016, 116, 7698. doi: 10.1021/acs.chemrev.6b00045 doi: 10.1021/acs.chemrev.6b00045
72. [72]
  Le, J. B.; Iannuzzi, M.; Cuesta, A.; Cheng, J. Phys. Rev. Lett. 2017, 119, 016801. doi: 10.1103/PhysRevLett.119.016801 doi: 10.1103/PhysRevLett.119.016801
73. [73]
  Kristoffersen, H. H.; Vegge, T.; Hansen, H. A. Chem Sci 2018, 9, 6912. doi: 10.1039/c8sc02495b doi: 10.1039/c8sc02495b
74. [74]
  Le, J. B.; Cuesta, A.; Cheng, J. J. Electroanal. Chem. 2018, 819, 87. doi: 10.1016/j.jelechem.2017.09.002 doi: 10.1016/j.jelechem.2017.09.002
75. [75]
  Sakong, S.; Gross, A. J. Chem. Phys. 2018, 149, 084705. doi: 10.1063/1.5040056 doi: 10.1063/1.5040056
76. [76]
  Groß, A.; Sakong, S. Curr. Opin. Electrochem. 2019, 14, 1. doi: 10.1016/j.coelec.2018.09.005 doi: 10.1016/j.coelec.2018.09.005
77. [77]
  Mogelhoj, A.; Kelkkanen, A. K.; Wikfeldt, K. T.; Schiotz, J.; Mortensen, J. J.; Pettersson, L. G.; Lundqvist, B. I.; Jacobsen, K. W.; Nilsson, A.; Norskov, J. K. J. Phys. Chem. B 2011, 115, 14149. doi: 10.1021/jp2040345 doi: 10.1021/jp2040345
78. [78]
  Pedroza, L. S.; Poissier, A.; Fernandez-Serra, M. V. J. Chem. Phys. 2015, 142, 034706. doi: 10.1063/1.4905493 doi: 10.1063/1.4905493
79. [79]
  Limmer, D. T.; Willard, A. P.; Madden, P.; Chandler, D. Proc. Natl. Acad. Sci. U.S.A. 2013, 110, 4200. doi: 10.1073/pnas.1301596110 doi: 10.1073/pnas.1301596110
80. [80]
  Cao, Z.; Kumar, R.; Peng, Y.; Voth, G. A. J. Phys. Chem. C 2015, 119, 14675. doi: 10.1021/jp5129244 doi: 10.1021/jp5129244
81. [81]
  Limmer, D. T.; Willard, A. P.; Madden, P. A.; Chandler, D. J. Phys. Chem. C 2015, 119, 24016. doi: 10.1021/acs.jpcc.5b08137 doi: 10.1021/acs.jpcc.5b08137
82. [82]
  Willard, A. P.; Limmer, D. T.; Madden, P. A.; Chandler, D. J. Chem. Phys. 2013, 138, 184702. doi: 10.1063/1.4803503 doi: 10.1063/1.4803503
83. [83]
  Schnur, S.; Groß, A. New J. Phys. 2009, 11, 125003. doi: 10.1088/1367-2630/11/12/125003 doi: 10.1088/1367-2630/11/12/125003
84. [84]
  Sundararaman, R.; Goddard, W. A., 3rd; Arias, T. A. J. Chem. Phys. 2017, 146, 114104. doi: 10.1063/1.4978411
85. [85]
  Andreussi, O.; Fisicaro, G. Int. J. Quantum. Chem. 2019, 119, e25725. doi: 10.1002/qua.25725 doi: 10.1002/qua.25725
86. [86]
  Roudgar, A.; Groß, A. Chem. Phys. Lett. 2005, 409, 157. doi: 10.1016/j.cplett.2005.04.103 doi: 10.1016/j.cplett.2005.04.103
87. [87]
  Michaelides, A. Appl. Phys. A 2006, 85, 415. doi: 10.1007/s00339-006-3695-9 doi: 10.1007/s00339-006-3695-9
88. [88]
  Skulason, E.; Karlberg, G. S.; Rossmeisl, J.; Bligaard, T.; Greeley, J.; Jonsson, H.; Norskov, J. K. Phys. Chem. Chem. Phys. 2007, 9, 3241. doi: 10.1039/b700099e doi: 10.1039/b700099e
89. [89]
  Hansen, M. H.; Jin, C.; Thygesen, K. S.; Rossmeisl, J. J. Phys. Chem. C 2016, 120, 13485. doi: 10.1021/acs.jpcc.6b00721 doi: 10.1021/acs.jpcc.6b00721
90. [90]
  Szabová, L.; Camellone, M. F.; Ribeiro, F. N.; Matolín, V.; Tateyama, Y.; Fabris, S. J. Phys. Chem. C 2018, 122, 27507. doi: 10.1021/acs.jpcc.8b09154 doi: 10.1021/acs.jpcc.8b09154
91. [91]
  Bellarosa, L.; García-Muelas, R.; Revilla-López, G.; López, N. ACS Cent. Sci. 2016, 2, 109. doi: 10.1021/acscentsci.5b00349 doi: 10.1021/acscentsci.5b00349
92. [92]
  Uudsemaa, M.; Tamm, T. J. Phys. Chem. A 2003, 107, 9997. doi: 10.1021/jp0362741 doi: 10.1021/jp0362741
93. [93]
  Morawietz, T.; Singraber, A.; Dellago, C.; Behler, J. Proc. Natl. Acad. Sci. U.S.A. 2016, 113, 8368. doi: 10.1073/pnas.1602375113 doi: 10.1073/pnas.1602375113
94. [94]
  Lozovoi, A. Y.; Alavi, A.; Kohanoff, J.; Lynden-Bell, R. M. J. Chem. Phys. 2001, 115, 1661. doi: 10.1063/1.4978411 doi: 10.1063/1.4978411
95. [95]
  Bonnet, N.; Morishita, T.; Sugino, O.; Otani, M. Phys. Rev. Lett. 2012, 109, 266101. doi: 10.1103/PhysRevLett.109.266101 doi: 10.1103/PhysRevLett.109.266101
96. [96]
  Bouzid, A.; Pasquarello, A. J. Chem. Theory Comput. 2017, 13, 1769. doi: 10.1021/acs.jctc.6b01232 doi: 10.1021/acs.jctc.6b01232
97. [97]
  Bouzid, A.; Pasquarello, A. J. Phys. Chem. Lett. 2018, 9, 1880. doi: 10.1021/acs.jpclett.8b00573 doi: 10.1021/acs.jpclett.8b00573
98. [98]
  Cheng, J.; Sprik, M. Phys. Chem. Chem. Phys. 2012, 14, 11245. doi: 10.1039/c2cp41652b doi: 10.1039/c2cp41652b
99. [99]
  Mathew, K.; Sundararaman, R.; Letchworth-Weaver, K.; Arias, T. A.; Hennig, R. G. J. Chem. Phys. 2014, 140, 084106. doi: 10.1063/1.4865107 doi: 10.1063/1.4865107
100. [100]
  Lamoureux, P. S.; Singh, A. R.; Chan, K. ACS Catal. 2019, 9, 6194. doi: 10.1021/acscatal.9b00268 doi: 10.1021/acscatal.9b00268
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