Titanium-doped Boron Nitride Fullerenes as Novel Single-atom Catalysts for CO Oxidation
发布时间：2021-10-25
点击次数：
DOI码：10.1007/s10562-021-03762-x
所属单位：扬州大学
教研室：物理化学
发表刊物：Catalysis Letters
摘要：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.
第一作者：李如意
论文类型：SCI
通讯作者：汪洋
学科门类：理学
一级学科：化学
文献类型：SCI
卷号：In press
是否译文：否
发表时间：2021-08-09
收录刊物：SCI