Aug 2026· International Journal of Quantum Chemistry· 0 citations· 34 references
Abstract
The B3LYP‐D3/def2‐TZVPP level of theoretical study is performed to examine the stability of pure Ce
2
O
4
and CeMO
4
(M = Ti and Sn) clusters. Adsorption and Co‐adsorption of CO and H
2
O are also carried out on pure and doped clusters. Additionally, global and local reactivity descriptors, as well as natural bonding orbital (NBO) analysis, are employed to gain insights into the adsorption characteristics of CO and H
2
O molecules on all the clusters. To understand how bond lengths of clusters and adsorbates change with the quality of charge transfer, we utilize stabilization energy (
E
(2)
) calculations in our charge transfer analysis. This approach would be considered as a foundational step for future research into the water‐gas shift reaction (WGSR).
The integrated CO
2
capture and methanation reaction (ICCU‐M) offers a promising route for simultaneous CO
2
capture and direct conversion to CH
4
. However, achieving high CH
4
selectivity remains challenging—particularly at elevated temperatures (>500°C). In this work, introducing Cu into Ni–CaO dual func...
This study investigated the potential of a Be‐decorated C
12
B
8
nanocage as a selective and sensitive platform for hazardous gas sensing. Structural optimization identified the C–C bridge as the most favorable binding site for the Be atom, featuring a high binding energy of −3.02 eV. Subsequent adsorption stud...
Shakti S. Ray, Trupti R. Das, Jin-Suk Chung et al.· International Journal of Qua...· 0 citations
Direct propylene epoxidation with H
2
and O
2
over Au/TS‐1 is an attractive alternative for the production of propylene oxide (PO), and acquiring its reaction kinetics is essential for the industrialization of this process. Herein, its intrinsic kinetics are established by using Au/TS‐1‐B with template‐blocked...
Daiyi Yu, Zhihua Zhang, Yang Zheng et al.· AIChE Journal· 0 citations
Propylene is a key chemical. Propane dehydrogenation (PDH) over non‐noble cobalt catalysts suffers rapid deactivation from sintering and coking. Herein, we report a core–shell catalyst (1.0Co/BEA@
x
Si) with a mesoporous silica shell on Co‐impregnated dealuminated Beta zeolite. The silica shell enhances Co disper...
Yi-Rong Wang, Qin Sun, Junbo Li et al.· AIChE Journal· 0 citations
The formation of initial aromatic rings as soot precursors is a core scientific issue in combustion chemistry. In this work, quantum chemical calculations and transition state theory (TST) with Eckart tunneling corrections were adopted to systematically investigate the isomerization and recombination reactions of...
Hong-Bin Yang, Wen-Wen Xia, Li Yao· Journal of the Chinese Chemi...· 0 citations
Cresols are increasingly used in the production of various industrial products, and their release into the environment has become a major source of water pollution because they biodegrade slowly and inefficiently. Consequently, photocatalysis has emerged as a promising approach for degrading these contaminants....
J. E. de la Cruz-de los Santos, D. S. García-Zaleta, E. Huerta-Garcia et al.· Journal of Chemical Technolo...· 0 citations
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