Citation: Lingxiang Bao, Jing-Hong Li, Rui-Biao Lin, Jianyuan Wu, Zhenhong Tan, Wu Xie, Wenhai Ji, Dong Zhang, Anucha Koedtruad, Jingjing Ma, Wang Hay Kan, Feng Pan, Toru Ishigaki, Takashi Kamiyama, Ping Miao. Elucidation of the CO₂ adsorption mechanism of [Zn₂(mtz)₂(ox)] using neutron powder diffraction[J]. Chinese Chemical Letters, ;2026, 37(5): 110864. doi: 10.1016/j.cclet.2025.110864 shu

Elucidation of the CO₂ adsorption mechanism of [Zn₂(mtz)₂(ox)] using neutron powder diffraction

Lingxiang Bao ^{a, b} ,
Jing-Hong Li ^d ,
Rui-Biao Lin ^d ,
Jianyuan Wu ^{a, b} ,
Zhenhong Tan ^{a, b} ,
Wu Xie ^{a, b} ,
Wenhai Ji ^{a, b} ,
Dong Zhang ^{a, b, c} ,
Anucha Koedtruad ^{a, b} ,
Jingjing Ma ^{a, b} ,
Wang Hay Kan ^{a, b} ,
Feng Pan ^e ,
Toru Ishigaki ^f ,
Takashi Kamiyama ^{a, b} ,
Ping Miao ^{a, b, *,}

a.
Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049, China
b.
Spallation Neutron Source Science Center, Dongguan 523803, China
c.
School of Nuclear Science and Technology, University of Chinese Academy of Sciences, Beijing 100049, China
d.
MOE Key Laboratory of Bioinorganic and Synthetic Chemistry, School of Chemistry, IGCME, Sun Yat-sen University, Guangzhou 510275, China
e.
School of Advanced Materials, Peking University, Shenzhen Graduate School, Shenzhen 518055, China
f.
Neutron Industrial Application Promotion Center, CROSS, Tokai, Ibaraki 319-1106, Japan

miaoping@ihep.ac.cn

Received Date: 28 November 2024
Revised Date: 4 January 2025
Accepted Date: 14 January 2025
Available Online: 15 January 2025

Figures(4)

Metal-organic framework [Zn₂(tz)₂(ox)] (CALF-20) has attracted great attention due to its excellent ability to capture carbon dioxide. There are great interests to develop similar adsorbents for gas adsorption and separation. To develop more efficient porous adsorbent, it is essential to study the relationship between these structures and properties. Neutron diffraction has been proved to be an excellent tool for determining both the structural details of MOF host and the precise locations of adsorbed gas within the pore, offering unique opportunities for understanding the structure-properties relationship. Herein, we report the synthesis and structure characterization of MOF [Zn₂(mtz)₂(ox)], which exhibits high CO₂ adsorption capacity. Neutron powder diffraction experiment on the solvated, the activated and CO₂ loaded samples unveils the preferred binding sites of CO₂ within the MOFs, where CO₂ locates toward the center of the pore and interacts with methyl group or triazole via CH···O hydrogen bonding. The adsorption process of CO₂ in [Zn₂(mtz)₂(ox)] is accompanied by the cell volume expansion, so [Zn₂(mtz)₂(ox)] with more compact structure can show a better adsorption performance. The structure-properties relationship in [Zn₂(mtz)₂(ox)] elucidated by present study offer a path to develop more advanced porous physisorbent materials.
- MOFs,
- Adsorption site,
- Neutron powder diffraction,
- CO₂ adsorption,
- Structure−property relationship
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Elucidation of the CO₂ adsorption mechanism of [Zn₂(mtz)₂(ox)] using neutron powder diffraction