We found a match
Your institution may have rights to this item. Sign in to continue.
- Title
Understanding the CH activation of methane over single‐atom alloy catalysts by density functional theory calculations.
- Authors
Zhou, Wenyu; Chen, Yuping; Tan, Luxi; Tang, Qing; Lu, Chenyang; Dong, Lichun
- Abstract
As an important rate‐determining step in the oxidation of methane, the catalytic behaviors of single‐atom alloys (SAAs) on the CH activation reactions have not been fully understood. In this work, density functional theory calculations are performed to investigate the CH activation of methane on a series of SAAs with Cu(111/100) and Ag(111/100) as hosts. The reaction energies and the barriers for the CH dissociation reaction follow the traditional Brønsted–Evans–Polanyi (BEP) relationship, but the deviation from this linearity fitting is relatively large. To better describe the catalytic activity, a new nonlinear binary function is proposed to correlate the reaction barrier with the adsorption energies of *H and *CH3 products, which has higher correlation than the BEP relationship, and showed more accurate predictions of the CH activation reaction for unknown SAAs catalysis. Such mode might be able to extend to other catalyst systems to achieve large‐scale catalyst screening.
- Subjects
DENSITY functional theory; METHANE; CATALYSTS; CATALYTIC activity; ALLOYS
- Publication
AIChE Journal, 2023, Vol 69, Issue 8, p1
- ISSN
0001-1541
- Publication type
Article
- DOI
10.1002/aic.18118