Premium
Facet‐regulated local coordination of oxygen species on MgO for efficient cycloaddition of CO 2 with propylene oxide
Author(s) -
Fu Ranfei,
Yuan Juncong,
Li Yaqian,
Wang Zeping,
Cao Jianlin,
Wang Jiaxu,
Dai Jiali,
Zhang Baoyang,
Chen De,
Yang Chaohe,
Feng Xiang
Publication year - 2025
Publication title -
aiche journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.958
H-Index - 167
eISSN - 1547-5905
pISSN - 0001-1541
DOI - 10.1002/aic.18826
Subject(s) - facet (psychology) , cycloaddition , oxygen , chemistry , oxygen atom , propylene oxide , oxide , stereochemistry , organic chemistry , catalysis , molecule , polymer , ethylene oxide , psychology , social psychology , personality , copolymer , big five personality traits
Abstract Regulating the concentration of low‐coordinated oxygen species on certain exposed crystal facets of oxides still remains a challenge. Herein, we developed a facile facet‐engineering method to construct regulable ratios of (100), (110), and (111) facets on the MgO by modulating the surface curvature. As revealed by in situ CO 2 diffused reflectance infrared Fourier transform spectroscopy and kinetic studies, it is found that MgO with a high density of active facets (i.e., [111] and [110] facets) exhibits ca. two times higher CO 2 adsorption capacity. Based on the results of the density functional theory calculation, the activation of CO 2 by MgO is enhanced with the increase in low‐coordinated oxygen on active facets. Notably, the trapezoidal MgO with high‐density active facets shows an increase in propylene epoxide conversion by ca. 33% without halogens, while maintaining a high propylene carbonate selectivity of 97.9%. This work will pave the way for the rational design of high‐performance oxide catalysts by the facet‐regulating strategy.