Predicting catalytic activity in hydrogen evolution reaction
Source abstract
Abstract
Hydrogen Evolution Reaction (HER) is a prototype simple catalytical reaction with only a few steps and species involved, nevertheless, several models have been attempted for predicting catalyst activity. This study seeks to use a data-first approach by fitting hydrogen and hydroxide adsorption energies , ΔE H and ΔE OH , as well as work functions obtained using DFT to experimental data and correlating the outcome models with possible mechanisms for HER in acidic and alkaline conditions. Statistical proof is given for the importance of the work function as a descriptor in both acidic and alkaline, explaining the overestimation of Cu activity by ΔE H volcano models and predicting its overpotential required for a 1 mA cm -2 current density correctly within 0.1 eV. An oxophobic HER pathway is identified in alkaline conditions.
Source: openalex_inverted_index · Quality: baseline
Research context
OpenAlex topics: Electrocatalysts for Energy Conversion · Metalloenzymes and iron-sulfur proteins · Machine Learning in Materials Science
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (42)
Show source-provided references
1. Werpy
2. Pagliaro · 2012
3. Power to fuels and chemicals innovation challenge
4. Trends in the exchange current for hydrogen evolution10.1149/1.1856988 ↗
5. Is there anything better than Pt for HER?10.1021/acsenergylett.1c00246 ↗
6. Enhancing the alkaline hydrogen evolution reaction activity through the bifunctionality of Ni(OH)2/Metal catalysts10.1002/anie.201204842 ↗
7. Biomimetic hydrogen evolution: MoS2 nanoparticles as catalyst for hydrogen evolution10.1021/ja0504690 ↗
8. Identification of active edge sites for electrochemical H2 evolution from MoS2 nanocatalysts10.1126/science.1141483 ↗
9. Engineering the surface structure of MoS2 to preferentially expose active edge sites for electrocatalysis10.1038/nmat3439 ↗
10. How stable Are 2H-MoS2 edges under hydrogen evolution reaction conditions?10.1021/acs.jpcc.1c04492 ↗
11. Origins of the instability of nonprecious hydrogen evolution reaction catalysts at open-circuit potential10.1021/acsenergylett.1c00876 ↗
12. Stability and activity of non-noble-metal-based catalysts toward the hydrogen evolution reaction10.1002/anie.201704021 ↗
13. Electrolytic polarisation—I. The overpotential of hydrogen on some less common metals at high current densities. Influence of current density and time10.1039/TF9474300417 ↗
14. The rate of electrolytic hydrogen evolution and the heat of adsorption of hydrogen10.1039/tf9585401053 ↗
15. Work function, electronegativity, and electrochemical behaviour of metals: III. Electrolytic hydrogen evolution in acid solutions10.1016/S0022-0728(72)80485-6 ↗
16. A model for electrochemical proton-transfer reactions10.1016/S0301-0104(97)00299-1 ↗
17. The role of adsorbed hydroxide in hydrogen evolution reaction kinetics on modified platinum10.1038/s41560-020-00710-8 ↗
18. Paradigm change in hydrogen electrocatalysis: the volcano's apex is located at weak bonding of the reaction intermediate10.1016/j.ijhydene.2020.07.088 ↗
19. Does a thermoneutral electrocatalyst correspond to the apex of a volcano plot for a simple two-electron process?10.1002/anie.202003688 ↗
20. Shift of the optimum binding energy at higher rates of catalysis10.1021/acs.jpclett.9b01796 ↗
21. Non-zero binding enhances kinetics of catalysis: machine learning analysis on the experimental hydrogen binding energy of platinum10.1021/acscatal.1c01018 ↗
22. A challenge to the G ∼ 0 interpretation of hydrogen evolution10.1021/acscatal.9b02799 ↗
23. Reconciling the experimental and computational hydrogen evolution activities of Pt(111) through DFT-based constrained MD simulations10.1021/acscatal.1c00538 ↗
24. What is the trigger for the hydrogen evolution reaction? – towards electrocatalysis beyond the Sabatier principle10.1039/D0CP01108H ↗
25. Expanding the frontiers of hydrogen evolution electrocatalysis–searching for the origins of electrocatalytic activity in the anomalies of the conventional model10.1016/j.electacta.2021.138583 ↗
26. Descriptor for hydrogen evolution catalysts based on the bulk band structure effect10.1021/acscatal.9b05539 ↗
27. Markoff · 2009
28. Hey · 2009
29. Brønsted−Evans−Polanyi relation of multistep reactions and volcano curve in heterogeneous catalysis10.1021/jp711191j ↗
30. Improving the hydrogen oxidation reaction rate by promotion of hydroxyl adsorption10.1038/nchem.1574 ↗
31. Hydrogen oxidation and evolution reaction kinetics on platinum: acid vs alkaline electrolytes10.1149/1.3483106 ↗
32. Balanced work function as a driver for facile hydrogen evolution reaction – comprehension and experimental assessment of interfacial catalytic descriptor10.1039/C7CP03081A ↗
33. Correlating the hydrogen evolution reaction activity in alkaline electrolytes with the hydrogen binding energy on monometallic surfaces10.1039/c3ee00045a ↗
34. Electrocatalysis goes nuts10.1021/acscatal.2c00123 ↗
35. The palladium-hydrogen system10.1595/003214082X2612027 ↗
36. Real-space grid implementation of the projector augmented wave method10.1103/PhysRevB.71.035109 ↗
37. Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method10.1088/0953-8984/22/25/253202 ↗
38. Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals10.1103/PhysRevB.59.7413 ↗
39. The atomic simulation environment - a Python library for working with atoms10.1088/1361-648X/aa680e ↗
40. Calculated phase diagrams for the electrochemical oxidation and reduction of water over Pt(111)10.1021/jp0631735 ↗
41. Atkins · 1998
42. Electrocatalytic activity prediction for hydrogen electrode reaction: intuition, art, science10.1016/0013-4686(94)85159-X ↗