Journal
CHEMISTRY OF MATERIALS
Volume 30, Issue 8, Pages 2687-2693Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.chemmater.8b00156
Keywords
-
Funding
- National Key Research and Development Program of China [2017YFB0701600, 2014CB932400]
- National Natural Science Foundation of China [51232005]
- Shenzhen Projects for Basic Research [KQCX20140521161756227, JCYJ20170307154206288]
- National Program for Thousand Young Talents of China
Ask authors/readers for more resources
Density functional theory calculations are employed to systematically investigate the trend of hydrogen evolution reaction (HER) performance of oxygen-terminated MXenes. By studying 30 transition-metal carbides and 30 transition-metal nitrides, Mn+1CnO2 and Mn+1NnO2 (M = Sc, Cr, Hf, Mo, Nb, Ta, Ti, V, W, Zr; n = 1, 2, 3), the tendency of oxygen desorption after hydrogen adsorption is elucidated to play a key role in HER performance of oxygen-terminated MXenes. On the basis of these observations, we propose a suitable HER descriptor, oxygen vacancy formation energy (E-f), which scales linearly with the adsorption free energy of hydrogen, Delta G(H). In addition, this new descriptor is linearly correlated with the lithium binding strength on oxygen-terminated MXenes. Therefore, E-f is a universal descriptor for identifying the trend of adsorption processes where adsorbed species donate electrons to oxygen-terminated MXenes. This work provides a general guideline for large-scale screening of promising MXene-based materials for energy storage and conversion.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available