Advancing the Electrochemistry of the Hydrogen‐Evolution Reaction through Combining Experiment and Theory
Abstract
The electrocatalytic hydrogen‐evolution reaction (HER), as the main step of water splitting and the cornerstone of exploring the mechanism of other multi‐electron transfer electrochemical processes, is the subject of extensive studies. A large number of high‐performance electrocatalysts have been developed for HER accompanied by recent significant advances in exploring its electrochemical nature. Herein we present a critical appraisal of both theoretical and experimental studies of HER electrocatalysts with special emphasis on the electronic structure, surface (electro)chemistry, and molecular design. It addresses the importance of correlating theoretical calculations and electrochemical measurements toward better understanding of HER electrocatalysis at the atomic level. Fundamental concepts in the computational quantum chemistry and its relation to experimental electrochemistry are also presented along with some featured examples.
Integrity signals
Registry
Cites
Statistics
Claims the paper makes
Claims other papers make about this one
Each is checked against this paper’s own text: does it say what the citing paper says it does?
Efficient water splitting demands highly active and robust catalysts that can substantially expedite the sluggish kinetics of the oxygen evolution reaction (OER) and the hydrogen evolution reaction (HER).
“Efficient water splitting demands highly active and robust catalysts that can substantially expedite the sluggish kinetics of the two half reactions, namely the oxygen evolution reaction (OER) and the hydrogen evolution reaction (HER).3−6”
From Prussian Blue Analogues Derived Penroseite (Ni,Co)Se <sub>2</sub> Nanocages Anchored on 3D Graphene Aerogel for Efficient Water Splitting (2017) · cites this paper as [4]
Cites
Jaramillo, T. F., Jørgensen, K. P., Bonde, J., Nielsen, J. H., Horch, S., & Chorkendorff, I. (2007) · Science · doi:10.1126/science.1141483 · Cited by 6,100 · see citing works
Li, Y., Wang, H., Xie, L., Liang, Y., Hong, G., & Dai, H. (2011) · Journal of the American Chemical Society · doi:10.1021/ja201269b · Cited by 5,001 · see citing works
Computational high-throughput screening of electrocatalytic materials for hydrogen evolution
Greeley, J., Jaramillo, T. F., Bonde, J., Chorkendorff, I., & Nørskov, J. K. (2006) · Nature Materials · doi:10.1038/nmat1752 · Cited by 4,097 · see citing works
Trends in electrocatalysis on extended and nanoscale Pt-bimetallic alloy surfaces
Stamenkovic, V. R., Mun, B. S., Arenz, M., Mayrhofer, K. J. J., Lucas, C. A., Wang, G., Ross, P. N., & Markovic, N. M. (2007) · Nature Materials · doi:10.1038/nmat1840 · Cited by 3,252 · see citing works
Kibsgaard, J., Chen, Z., Reinecke, B. N., & Jaramillo, T. F. (2012) · Nature Materials · doi:10.1038/nmat3439 · Cited by 3,234 · see citing works
Enhanced catalytic activity in strained chemically exfoliated WS2 nanosheets for hydrogen evolution
Voiry, D., Yamaguchi, H., Li, J., Silva, R., Alves, D. C. B., Fujita, T., Chen, M., Asefa, T., Shenoy, V. B., Eda, G., et al. (2013) · Nature Materials · doi:10.1038/nmat3700 · Cited by 2,641 · see citing works
Xie, J., Zhang, J., Li, S., Grote, F., Zhang, X., Zhang, H., Wang, R., Lei, Y., Pan, B., & Xie, Y. (2013) · Journal of the American Chemical Society · doi:10.1021/ja408329q · Cited by 2,350 · see citing works
Hydrogen evolution by a metal-free electrocatalyst
Zheng, Y., Jiao, Y., Zhu, Y., Li, L. H., Han, Y., Chen, Y., Du, A., Jaroniec, M., & Qiao, S. Z. (2014) · Nature Communications · doi:10.1038/ncomms4783 · Cited by 2,236 · see citing works
Self-citationActivity Descriptors for CO <sub>2</sub> Electroreduction to Methane on Transition-Metal Catalysts
Peterson, A. A., & Nørskov, J. K. (2012) · The Journal of Physical Chemistry Letters · doi:10.1021/jz201461p · Cited by 1,667 · see citing works
Merki, D., Vrubel, H., Rovelli, L., Fierro, S., & Hu, X. (2012) · Chemical Science · doi:10.1039/c2sc20539d · Cited by 941 · see citing works
Tuning the MoS <sub>2</sub> Edge-Site Activity for Hydrogen Evolution via Support Interactions
Tsai, C., Abild-Pedersen, F., & Nørskov, J. K. (2014) · Nano Letters · doi:10.1021/nl404444k · Cited by 760 · see citing works
Density Functional Theory: A Practical Introduction
Sholl, D. S., & Steckel, J. A. (2009) · doi:10.1002/9780470447710 · Cited by 688 · see citing works
Zheng, X., Xu, J., Yan, K., Wang, H., Wang, Z., & Yang, S. (2014) · Chemistry of Materials · doi:10.1021/cm500347r · Cited by 671 · see citing works
Li, D. J., Maiti, U. N., Lim, J., Choi, D. S., Lee, W. J., Oh, Y., Lee, G. Y., & Kim, S. O. (2014) · Nano Letters · doi:10.1021/nl404108a · Cited by 653 · see citing works
Flagged first, then by citations
Cited by
Sorted by citations
Design of electrocatalysts for oxygen- and hydrogen-involving energy conversion reactions
Jiao, Y., Zheng, Y., Jaroniec, M., & Qiao, S. Z. (2015) · Chemical Society Reviews · doi:10.1039/c4cs00470a · Cited by 5,388 · see citing works
Self-citationShinagawa, T., Garcia-Esparza, A. T., & Takanabe, K. (2015) · Scientific Reports · doi:10.1038/srep13801 · Cited by 3,287 · see citing works
Shi, Y., & Zhang, B. (2016) · Chemical Society Reviews · doi:10.1039/c5cs00434a · Cited by 3,253 · see citing works
Recent Advances in Electrocatalytic Hydrogen Evolution Using Nanoparticles
Zhu, J., Hu, L., Zhao, P., Lee, L. Y. S., & Wong, K.-Y. (2020) · Chemical Reviews · doi:10.1021/acs.chemrev.9b00248 · Cited by 3,133 · see citing works
Yan, Y., Xia, B. Y., Zhao, B., & Wang, X. (2016) · Journal of Materials Chemistry A · doi:10.1039/c6ta08075h · Cited by 1,368 · see citing works
Jiao, Y., Zheng, Y., Davey, K., & Qiao, S.-Z. (2016) · Nature Energy · doi:10.1038/nenergy.2016.130 · Cited by 1,196 · see citing works
Self-citationHigh Electrocatalytic Hydrogen Evolution Activity of an Anomalous Ruthenium Catalyst
Zheng, Y., Jiao, Y., Zhu, Y., Li, L. H., Han, Y., Chen, Y., Jaroniec, M., & Qiao, S.-Z. (2016) · Journal of the American Chemical Society · doi:10.1021/jacs.6b11291 · Cited by 1,110 · see citing works
Self-citationMetallic nanostructures with low dimensionality for electrochemical water splitting
Li, L., Wang, P., Shao, Q., & Huang, X. (2020) · Chemical Society Reviews · doi:10.1039/d0cs00013b · Cited by 1,049 · see citing works
Qiu, H. ‐., Ito, Y., Cong, W., Tan, Y., Liu, P., Hirata, A., Fujita, T., Tang, Z., & Chen, M. (2015) · Angewandte Chemie International Edition · doi:10.1002/anie.201507381 · Cited by 756 · see citing works
A fundamental viewpoint on the hydrogen spillover phenomenon of electrocatalytic hydrogen evolution
Li, J., Hu, J., Zhang, M., Gou, W., Zhang, S., Chen, Z., Qu, Y., & Ma, Y. (2021) · Nature Communications · doi:10.1038/s41467-021-23750-4 · Cited by 633 · see citing works
Strategies for design of electrocatalysts for hydrogen evolution under alkaline conditions
Wang, X., Zheng, Y., Sheng, W., Xu, Z. J., Jaroniec, M., & Qiao, S.-Z. (2020) · Materials Today · doi:10.1016/j.mattod.2019.12.003 · Cited by 533 · see citing works
Self-citationZhang, L., Han, L., Liu, H., Liu, X., & Luo, J. (2017) · Angewandte Chemie International Edition · doi:10.1002/anie.201706921 · Cited by 532 · see citing works
Bao, F., Kemppainen, E., Dorbandt, I., Bors, R., Xi, F., Schlatmann, R., van de Krol, R., & Calnan, S. (2021) · ChemElectroChem · doi:10.1002/celc.202001436 · Cited by 396 · see citing works
Recent advances in ruthenium-based electrocatalysts for the hydrogen evolution reaction
Bae, S.-Y., Mahmood, J., Jeon, I.-Y., & Baek, J.-B. (2020) · Nanoscale Horizons · doi:10.1039/c9nh00485h · Cited by 334 · see citing works
Xu, X., Liang, H., Ming, F., Qi, Z., Xie, Y., & Wang, Z. (2017) · ACS Catalysis · doi:10.1021/acscatal.7b02079 · Cited by 290 · see citing works
Li, Y., Peng, C.-K., Hu, H., Chen, S.-Y., Choi, J.-H., Lin, Y.-G., & Lee, J.-M. (2022) · Nature Communications · doi:10.1038/s41467-022-28805-8 · Cited by 291 · see citing works
Theoretical Advances in Understanding and Designing the Active Sites for Hydrogen Evolution Reaction
Sun, F., Tang, Q., & Jiang, D.-E. (2022) · ACS Catalysis · doi:10.1021/acscatal.2c02081 · Cited by 285 · see citing works
Ultrastable MXene@Pt/SWCNTs' Nanocatalysts for Hydrogen Evolution Reaction
Cui, C., Cheng, R., Zhang, H., Zhang, C., Ma, Y., Shi, C., Fan, B., Wang, H., & Wang, X. (2020) · Advanced Functional Materials · doi:10.1002/adfm.202000693 · Cited by 270 · see citing works
Li, Y., Su, H., Chan, S. H., & Sun, Q. (2015) · ACS Catalysis · doi:10.1021/acscatal.5b01165 · Cited by 265 · see citing works
Do, V., Prabhu, P., Jose, V., Yoshida, T., Zhou, Y., Miwa, H., Kaneko, T., Uruga, T., Iwasawa, Y., & Lee, J. (2023) · Advanced Materials · doi:10.1002/adma.202208860 · Cited by 254 · see citing works
Ze, H., Yang, Z.-L., Li, M.-L., Zhang, X.-G., A, Y.-L., Zheng, Q.-N., Wang, Y.-H., Tian, J.-H., Zhang, Y.-J., & Li, J.-F. (2024) · Journal of the American Chemical Society · doi:10.1021/jacs.4c00948 · Cited by 248 · see citing works
Zhu, Z., Yin, H., He, C., Al‐Mamun, M., Liu, P., Jiang, L., Zhao, Y., Wang, Y., Yang, H., Tang, Z., et al. (2018) · Advanced Materials · doi:10.1002/adma.201801171 · Cited by 228 · see citing works
Li, Z., Qi, Z., Wang, S., Ma, T., Zhou, L., Wu, Z., Luan, X., Lin, F.-Y., Chen, M., Miller, J. T., et al. (2019) · Nano Letters · doi:10.1021/acs.nanolett.9b01381 · Cited by 210 · see citing works
Wang, J., Ji, Y., Yin, R., Li, Y., Shao, Q., & Huang, X. (2019) · Journal of Materials Chemistry A · doi:10.1039/c9ta00598f · Cited by 174 · see citing works
Liu, H., Hu, Z., Liu, Q., Sun, P., Wang, Y., Chou, S., Hu, Z., & Zhang, Z. (2020) · Journal of Materials Chemistry A · doi:10.1039/d0ta09538a · Cited by 176 · see citing works
Deng, K., Zhou, T., Mao, Q., Wang, S., Wang, Z., Xu, Y., Li, X., Wang, H., & Wang, L. (2022) · Advanced Materials · doi:10.1002/adma.202110680 · Cited by 172 · see citing works
High-Performance Water Electrolysis System with Double Nanostructured Superaerophobic Electrodes
Xu, W., Lu, Z., Wan, P., Kuang, Y., & Sun, X. (2016) · Small · doi:10.1002/smll.201600189 · Cited by 156 · see citing works
Zhang, X., Jia, F., & Song, S. (2021) · Chemical Engineering Journal · doi:10.1016/j.cej.2020.127013 · Cited by 145 · see citing works
Engineering Multimetallic Aerogels for pH‐Universal HER and ORR Electrocatalysis
Du, R., Jin, W., Hübner, R., Zhou, L., Hu, Y., & Eychmüller, A. (2020) · Advanced Energy Materials · doi:10.1002/aenm.201903857 · Cited by 137 · see citing works
Li, H., Zhao, X., Liu, H., Chen, S., Yang, X., Lv, C., Zhang, H., She, X., & Yang, D. (2018) · Small · doi:10.1002/smll.201802824 · Cited by 124 · see citing works
Three dimensional CNTs aerogel/MoSx as an electrocatalyst for hydrogen evolution reaction
Reddy, S., Du, R., Kang, L., Mao, N., & Zhang, J. (2016) · Applied Catalysis B: Environmental · doi:10.1016/j.apcatb.2016.04.007 · Cited by 99 · see citing works
Mir, R. A., & Pandey, O. P. (2019) · Journal of Cleaner Production · doi:10.1016/j.jclepro.2019.02.004 · Cited by 92 · see citing works
Mohanty, B., Bhanja, P., & Jena, B. K. (2022) · Materials Today Energy · doi:10.1016/j.mtener.2021.100902 · Cited by 88 · see citing works
Qiu, H. ‐., Ito, Y., Cong, W., Tan, Y., Liu, P., Hirata, A., Fujita, T., Tang, Z., & Chen, M. (2015) · Angewandte Chemie · doi:10.1002/ange.201507381 · Cited by 87 · see citing works
Haryanto, A., Jung, K., Lee, C. W., & Kim, D.-W. (2024) · Journal of Energy Chemistry · doi:10.1016/j.jechem.2023.10.031 · Cited by 56 · see citing works
Gao, S., Wang, B., Chen, F., He, G., Zhang, T., Li, L., Li, J., Zhou, Y., Feng, B., Mei, D., et al. (2024) · Angewandte Chemie International Edition · doi:10.1002/anie.202319996 · Cited by 55 · see citing works
Deng, K., Ren, T., Xu, Y., Liu, S., Dai, Z., Wang, Z., Li, X., Wang, L., & Wang, H. (2020) · Journal of Materials Chemistry A · doi:10.1039/d0ta00398k · Cited by 39 · see citing works
Aerogels-Inspired based Photo and Electrocatalyst for Water Splitting to Produce Hydrogen
Al-Hamamre, Z., Karimzadeh, Z., Ji, S., Choi, H., & Maleki, H. (2022) · Applied Materials Today · doi:10.1016/j.apmt.2022.101670 · Cited by 18 · see citing works
Ling, R., Lian, Q., Shan, L., Xiang, S., Peng, O., Li, D., Amini, A., Wang, N., Yang, H., & Cheng, C. (2024) · Small · doi:10.1002/smll.202404420 · Cited by 14 · see citing works
Obeid, E., & Younes, K. (2024) · Gels · doi:10.3390/gels10010057 · Cited by 15 · see citing works
- Authors
- Zheng, Y., Jiao, Y., Jaroniec, M., & Qiao, S. Z.
- Affiliations
- The University of Adelaide (AU)
- Kent State University (US)
- Corresponding author
- Qiao, Shi Zhang
- Venue
- Angewandte Chemie International Edition
- Publisher
- Wiley
- Published
- 2014-11-10
- Volume
- 54
- Issue
- 1
- Pages
- 52-65
- ISSN
- 1433-7851 (ISSN-L)
- 1521-3773
- OpenAlex
- W2026154386
- Cited by
- 2,046
- References
- 14
- Citations by year
- 2026: 100 · 2025: 166 · 2024: 182 · 2023: 176 · 2022: 173 · 2021: 200 · 2020: 238 · 2019: 233 · 2018: 213 · 2017: 173 · 2016: 123 · 2015: 68 · 2014: 1
- FWCI
- 40.15
- Type
- journal article
- Language
- en
- Open access
- closed
- Locations
- Angewandte Chemie International Edition (publishedVersion)
- PubMed (publishedVersion)
- Adelaide Research & Scholarship (AR&S) (University of Adelaide) (submittedVersion)
- Topics
- Physical Sciences › Energy › Renewable Energy, Sustainability and the Environment › Electrocatalysts for Energy Conversion
- Physical Sciences › Energy › Renewable Energy, Sustainability and the Environment › CO2 Reduction Techniques and Catalysts
- Physical Sciences › Materials Science › Materials Chemistry › Catalytic Processes in Materials Science
- Keywords
- hydrogen evolution reaction, electrocatalysts, water splitting, electronic structure, surface electrochemistry, molecular design, multi-electron transfer, computational quantum chemistry
About these checks
Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.
Statistics and arithmetic are recomputed, not judged.
Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.
What counts as a claim ›How we measure confidence ›How we check this ›
Are you an author, or do you see a problem with this page? Request a review