正高级
Supervisor of Doctorate Candidates
Supervisor of Master's Candidates
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DOI number:10.1007/s10562-021-03762-x
Affiliation of Author(s):扬州大学
Teaching and Research Group:物理化学
Journal:Catalysis Letters
Abstract:Inspired by the discovery of the special structures of Ti-doped boron nitride fullerenes [(2019) Nat Commun 10: 4908], we herein present a computational investigation of Ti(BN)14 as a single-atom catalyst for CO oxidation. Density functional theory calculations suggested that the reaction may be effectively catalyzed at the Ti site following the Eley–Rideal mechanism, with the rate-determining barrier of 23.0 kcal/mol. The satisfactory catalytic activity along with the advantage of avoiding aggregation of the single atoms makes these novel nanocages promising cluster-based catalysts.
First Author:Ruyi Li
Indexed by:SCI
Correspondence Author:Yang WANG
Discipline:Natural Science
First-Level Discipline:Chemistry
Document Type:SCI
Volume:In press
Translation or Not:no
Date of Publication:2021-08-09
Included Journals:SCI
