ReaxFF molecular dynamics simulation of thermal stability of a Cu 3(BTC)2 metal-organic framework

Liangliang Huang; Kaushik L. Joshi; Adri C.T.Van Duin; Teresa J. Bandosz; Keith E. Gubbins

doi:10.1039/c2cp41511a

ReaxFF molecular dynamics simulation of thermal stability of a Cu ₃(BTC)₂ metal-organic framework

Liangliang Huang
, Kaushik L. Joshi
, Adri C.T.Van Duin
, Teresa J. Bandosz
, Keith E. Gubbins

Research output: Contribution to journal › Article › peer-review

49 Scopus citations

Abstract

The thermal stability of a dehydrated Cu₃(BTC)₂ (copper(ii) benzene 1,3,5-tricarboxylate) metal-organic framework was studied by molecular dynamics simulation with a ReaxFF reactive force field. The results show that Cu₃(BTC)₂ is thermally stable up to 565 K. When the temperature increases between 600 K and 700 K, the framework starts to partially collapse. The RDF analysis shows that the long range correlations between Cu dimers disappear, indicating the loss of the main channels of Cu ₃(BTC)₂. When the temperature is above 800 K, we find the decomposition of the Cu₃(BTC)₂ framework. CO is the major product, and we also observe the release of CO₂, O₂, 1,3,5-benzenetricarboxylate (C₆H₃(CO₂) ₃, BTC) and glassy carbon. The Cu dimer is stable up to 1100 K, but we find the formation of new copper oxide clusters at 1100 K. These results are consistent with experimental findings, and provide valuable information for future theoretical investigations of Cu₃(BTC)₂ and its application in adsorption, separation and catalytic processes.

Original language	English (US)
Pages (from-to)	11327-11332
Number of pages	6
Journal	Physical Chemistry Chemical Physics
Volume	14
Issue number	32
DOIs	https://doi.org/10.1039/c2cp41511a
State	Published - Aug 28 2012

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1039/c2cp41511a

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@article{1c02365ddd2f4b6ab54df4a29bf26ab4,

title = "ReaxFF molecular dynamics simulation of thermal stability of a Cu 3(BTC)2 metal-organic framework",

abstract = "The thermal stability of a dehydrated Cu3(BTC)2 (copper(ii) benzene 1,3,5-tricarboxylate) metal-organic framework was studied by molecular dynamics simulation with a ReaxFF reactive force field. The results show that Cu3(BTC)2 is thermally stable up to 565 K. When the temperature increases between 600 K and 700 K, the framework starts to partially collapse. The RDF analysis shows that the long range correlations between Cu dimers disappear, indicating the loss of the main channels of Cu 3(BTC)2. When the temperature is above 800 K, we find the decomposition of the Cu3(BTC)2 framework. CO is the major product, and we also observe the release of CO2, O2, 1,3,5-benzenetricarboxylate (C6H3(CO2) 3, BTC) and glassy carbon. The Cu dimer is stable up to 1100 K, but we find the formation of new copper oxide clusters at 1100 K. These results are consistent with experimental findings, and provide valuable information for future theoretical investigations of Cu3(BTC)2 and its application in adsorption, separation and catalytic processes.",

author = "Liangliang Huang and Joshi, \{Kaushik L.\} and Duin, \{Adri C.T.Van\} and Bandosz, \{Teresa J.\} and Gubbins, \{Keith E.\}",

year = "2012",

month = aug,

day = "28",

doi = "10.1039/c2cp41511a",

language = "English (US)",

volume = "14",

pages = "11327--11332",

journal = "Physical Chemistry Chemical Physics",

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AU - Huang, Liangliang

AU - Joshi, Kaushik L.

AU - Duin, Adri C.T.Van

AU - Bandosz, Teresa J.

AU - Gubbins, Keith E.

PY - 2012/8/28

Y1 - 2012/8/28

N2 - The thermal stability of a dehydrated Cu3(BTC)2 (copper(ii) benzene 1,3,5-tricarboxylate) metal-organic framework was studied by molecular dynamics simulation with a ReaxFF reactive force field. The results show that Cu3(BTC)2 is thermally stable up to 565 K. When the temperature increases between 600 K and 700 K, the framework starts to partially collapse. The RDF analysis shows that the long range correlations between Cu dimers disappear, indicating the loss of the main channels of Cu 3(BTC)2. When the temperature is above 800 K, we find the decomposition of the Cu3(BTC)2 framework. CO is the major product, and we also observe the release of CO2, O2, 1,3,5-benzenetricarboxylate (C6H3(CO2) 3, BTC) and glassy carbon. The Cu dimer is stable up to 1100 K, but we find the formation of new copper oxide clusters at 1100 K. These results are consistent with experimental findings, and provide valuable information for future theoretical investigations of Cu3(BTC)2 and its application in adsorption, separation and catalytic processes.

AB - The thermal stability of a dehydrated Cu3(BTC)2 (copper(ii) benzene 1,3,5-tricarboxylate) metal-organic framework was studied by molecular dynamics simulation with a ReaxFF reactive force field. The results show that Cu3(BTC)2 is thermally stable up to 565 K. When the temperature increases between 600 K and 700 K, the framework starts to partially collapse. The RDF analysis shows that the long range correlations between Cu dimers disappear, indicating the loss of the main channels of Cu 3(BTC)2. When the temperature is above 800 K, we find the decomposition of the Cu3(BTC)2 framework. CO is the major product, and we also observe the release of CO2, O2, 1,3,5-benzenetricarboxylate (C6H3(CO2) 3, BTC) and glassy carbon. The Cu dimer is stable up to 1100 K, but we find the formation of new copper oxide clusters at 1100 K. These results are consistent with experimental findings, and provide valuable information for future theoretical investigations of Cu3(BTC)2 and its application in adsorption, separation and catalytic processes.

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JF - Physical Chemistry Chemical Physics

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ReaxFF molecular dynamics simulation of thermal stability of a Cu ₃(BTC)₂ metal-organic framework

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