Journal
JOURNAL OF ENERGY CHEMISTRY
Volume 72, Issue -, Pages 203-209Publisher
ELSEVIER
DOI: 10.1016/j.jechem.2022.05.012
Keywords
Hydrogen evolution reaction; Single atoms; Transition metal disulfides; Descriptor
Funding
- National Natural Science Foun-dation of China [21872061, 22102100]
- National Key Research and Development Program of China [2018YFC1800801]
Ask authors/readers for more resources
The hydrogen evolution reaction (HER) is crucial for sustainable development and carbon neutrality. Researchers have found that the d-band frontier descriptor of Pt single atoms on transition metal disulfides (Pt1/TMDs) is highly correlated with the Gibbs energy of H* adsorption. This descriptor can also be applied to Pt single atoms anchored on other supports.
Hydrogen evolution reaction (HER) is crucial for achieving sustainable development and carbon neutrality, and thus demands efficient catalysts, which necessitates fundamental theory to relieve trial-and-error experiment. To fast screen HER candidates, most studies focus on d-band center (ed) associated with the Gibbs energy of H* adsorption (DGH*). Unfortunately, ed rule is not applicable to Pt single atoms on transition metal disulfides (Pt1/TMDs) because of the additional contributions from p states of S atom. Here, we propose a new HER descriptor -d-band frontier (df) by defining the weight of d-band in the energy range of [-1.0 eV, 1.0 eV] of Pt single atoms. This df is exactly correlated with the DGH* of Pt1/TMDs, and thus perfectly describes the structure-activity relationship, as validated by systematical experimental evidences. Moreover, this df descriptor can be extended to Pt single atoms anchored on other supports (e.g., C3N4, C, MoO3, and CoO), indicating its promising generality.(c) 2022 Science Press and Dalian Institute of Chemical Physics, Chinese Academy of Sciences. Published by ELSEVIER B.V. and Science Press. All rights reserved.
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