Zobrazeno 1 - 6 of 6 pro vyhledávání: '"Kai-Yun Pan"'
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Akademický článek
Designing Special Nonmetallic Superalkalis Based on a Cage-like Adamanzane Complexant
Autor: Ya-Ling Ye, Kai-Yun Pan, Bi-Lian Ni, Wei-Ming Sun
Publikováno v: Frontiers in Chemistry, Vol 10 (2022)
In this study, to examine the possibility of using cage-like complexants to design nonmetallic superalkalis, a series of X@36adz (X = H, B, C, N, O, F, and Si) complexes have been constructed and investigated by embedding nonmetallic atoms into the 3
Externí odkaz: https://doaj.org/article/bd59089a26c64fda8749af09711b1d8f
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2
On the Catalytic Performance of (ZrO) n (n = 1-4) Clusters for CO Oxidation: A DFT Study
Autor: Ya‐Ling Ye, Kai‐Yun Pan, Wen‐Lu Wang, Bi‐Lian Ni, Wei‐Ming Sun
Publikováno v: Chemphyschem : a European journal of chemical physics and physical chemistry.
The unique characteristic of superatoms to show chemical properties like those of individual atoms opens a new avenue towards replacing noble metals as catalysts. Given the similar electronic structures of the ZrO superatom and the Pd atom, the CO ox
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c33d80a53b202b308d65271d00a6fb3f
https://pubmed.ncbi.nlm.nih.gov/36593177
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3
Theoretical investigation on the low-energy isomer identification, structural evolution, stability, and electronic properties of Al10–Be (x = 1–9) nanoalloys
Autor: Chunyan Li, Xiao-Ling Zhang, Kai-Yun Pan, Zhi-Ru Li, Wei-Ming Sun, Di Wu, Ying Li, Jinghua Chen
Publikováno v: Journal of Molecular Graphics and Modelling. 87:56-67
Numerous isomeric equilibrium structures have been identified for the Al10–xBex (x = 1–9) nanoalloy clusters by using the stochastic search procedure in combination with density functional theory calculations. The relative stability and various e
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::8d7857d4685779e2d812a22f2ea69239
https://doi.org/10.1016/j.jmgm.2018.11.008
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4
On the Possibility of Using the Jellium Model as a Guide To Design Bimetallic Superalkali Cations
Autor: Jinghua Chen, Chun-Yan Li, Zhi-Ru Li, Xiao-Ling Zhang, Kai-Yun Pan, Wei-Ming Sun, Di Wu, Ying Li
Publikováno v: Chemistry (Weinheim an der Bergstrasse, Germany). 25(17)
The potential application of the jellium model as guidance in the rational design of bimetallic superalkali cations is examined under gradient-corrected density functional theory for the first time. By using Li, Mg, and Al as atomic building blocks,
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::11d5734857cb329ce2ea2aeeed07db4e
https://pubmed.ncbi.nlm.nih.gov/30681743
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