Searching for Highly Active Catalysts for Hydrogen Evolution Reaction Based on O-Terminated MXenes through a Simple Descriptor
Abstract
An efficient, earth-abundant, and low-cost catalyst for hydrogen evolution reaction (HER) is critical for sustainable hydrogen generation. In this work, we present a density-functional-theory-based screening among two-dimensional (2D) transition metal carbides (MXenes) with a fully O-terminated surface. The catalytic activity of 10 monometal carbides is first investigated, and Ti 2 CO 2 and W 2 CO 2 are found to be highly active catalysts for HER. Then, a volcano plot between the number of electron surface O atoms gains ( N e ) and the absolute value of the free energy of hydrogen adsorption (Δ G H ) is established. A simple descriptor, N e, is thus proposed to evaluate the HER performance of O-terminated MXenes. On this basis, TiVCO 2 is extracted with improved HER performance than Ti 2 CO 2 and W 2 CO 2 among 7 bimetal carbides. Our study provides new possibilities for cost-effective alternatives to Pt for HER, and, more importantly, develops a simple activity descriptor to efficiently search for highly active HER catalysts.
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?
Low valence state titanium might play a key role in HER behavior.
“indicating the low state valence titaniummight play a key role in HER behavior [6, 36–38]”
From Hybrid MXene/reduced graphene oxide aerogel microspheres for hydrogen evolution reaction (2021) · cites this paper as [37]
Cites
From ultrasoft pseudopotentials to the projector augmented-wave method
Kresse, G., & Joubert, D. (1999) · Physical Review B · doi:10.1103/physrevb.59.1758 · Cited by 85,307 · see citing works
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
Noble metal-free hydrogen evolution catalysts for water splitting
Zou, X., & Zhang, Y. (2015) · Chemical Society Reviews · doi:10.1039/c4cs00448e · Cited by 5,955 · 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
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
Lu, Q., Yu, Y., Ma, Q., Chen, B., & Zhang, H. (2016) · Advanced Materials · doi:10.1002/adma.201503270 · Cited by 1,447 · 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
Flagged first, then by citations
Cited by
Sorted by citations
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
Computational chemistry for water-splitting electrocatalysis
Miao, L., Jia, W., Cao, X., & Jiao, L. (2024) · Chemical Society Reviews · doi:10.1039/d2cs01068b · Cited by 241 · see citing works
Nguyen, D. N., Phu, T. K. C., Kim, J., Hong, W. T., Kim, J., Roh, S. H., Park, H. S., Chung, C., Choe, W., Shin, H., et al. (2022) · Small · doi:10.1002/smll.202204797 · Cited by 46 · see citing works
Hybrid MXene/reduced graphene oxide aerogel microspheres for hydrogen evolution reaction
Cheng, Y., Zhan, Y., Ran, J., Wang, Z., Agnoli, S., Xia, H., & Granozzi, G. (2021) · Ionics · doi:10.1007/s11581-021-04062-5 · Cited by 34 · see citing works
- Authors
- Ling, C., Shi, L., Ouyang, Y., & Wang, J.
- Affiliations
- Southeast University (CN)
- Corresponding author
- Wang, Jinlan
- Venue
- Chemistry of Materials
- Publisher
- American Chemical Society (ACS)
- Published
- 2016-12-08
- Volume
- 28
- Issue
- 24
- Pages
- 9026-9032
- ISSN
- 0897-4756 (ISSN-L)
- 1520-5002
- OpenAlex
- W2557643489
- Cited by
- 355
- References
- 8
- Citations by year
- 2026: 28 · 2025: 39 · 2024: 44 · 2023: 37 · 2022: 50 · 2021: 41 · 2020: 41 · 2019: 31 · 2018: 30 · 2017: 14
- FWCI
- 6.79
- Type
- journal article
- Language
- en
- Open access
- closed
- Locations
- Chemistry of Materials (publishedVersion)
- Funders
- Ministry of Education of the People's Republic of China (20130092110029)
- Natural Science Foundation of Jiangsu Province (BK20130016)
- National Natural Science Foundation of China (11404056, 21373045, 21525311)
- Topics
- Physical Sciences › Energy › Renewable Energy, Sustainability and the Environment › Electrocatalysts for Energy Conversion
- Physical Sciences › Materials Science › Materials Chemistry › MXene and MAX Phase Materials
- Physical Sciences › Materials Science › Materials Chemistry › Machine Learning in Materials Science
- Keywords
- hydrogen evolution reaction, MXene, O-terminated surface, transition metal carbides, catalyst screening, volcano plot, hydrogen adsorption free energy, Ti2CO2, platinum-free catalysts, two-dimensional materials
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
