PMID- 36857716
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20230315
LR  - 20230315
IS  - 1463-9084 (Electronic)
IS  - 1463-9076 (Linking)
VI  - 25
IP  - 11
DP  - 2023 Mar 15
TI  - Chemical modification of dimethylpolysiloxane for enhancement of CO(2) binding 
      enthalpy.
PG  - 7881-7892
LID - 10.1039/d2cp02790a [doi]
AB  - The intermittent increase in CO(2) concentration in the atmosphere is a serious 
      problem that contributes to climate change; the combustion of fossil fuels 
      produces the majority of CO(2), and technology is needed to capture it 
      efficiently. Various CO(2) capture materials have been developed so far. Membrane 
      separation, in particular, has an advantage over other capture technologies due 
      to its ease of use. Poly(dimethylsiloxane) (PDMS) has been widely used as a 
      membrane material for CO(2) capture because of its high gas permeability. 
      However, despite their high CO(2) permeance, PDMS membranes are still in their 
      infancy, especially regarding CO(2) selectivity due to the weak interaction 
      between CO(2) and PDMS. Here we evaluated the CO(2) interaction with the PDMS 
      chain at the atomic scale and attempted to improve the CO(2) affinity of the PDMS 
      chain using density functional theory (DFT). Specifically, we substituted 
      elements in the Si-O framework with other elements and substituted the methyl 
      groups with other chemical groups, and incorporated metallic elements such as Mg 
      and Ti. All the chemical modifications by main group elements resulted in 
      physisorption, but chemisorption of CO(2) was observed in PDMS incorporating 
      metallic elements. Since several modes of CO(2) binding were observed in PDMS 
      with incorporated metal elements, the binding enthalpy and binding mode were 
      analyzed. As a result of various chemical modifications, it was found that 
      introducing earth metal elements into PDMS was the most effective way to enhance 
      the interaction between PDMS and CO(2).
FAU - Isegawa, Miho
AU  - Isegawa M
AUID- ORCID: 0000-0002-2237-2695
AD  - International Institute for Carbon-Neutral Energy Research (WPI-I2CNER), Kyushu 
      University, 744 Moto-oka, Nishi-ku, Fukuoka, 819-0395, Japan. 
      isegawa.miho.169@m.kyushu-u.ac.jp.
LA  - eng
PT  - Journal Article
DEP - 20230315
PL  - England
TA  - Phys Chem Chem Phys
JT  - Physical chemistry chemical physics : PCCP
JID - 100888160
SB  - IM
EDAT- 2023/03/02 06:00
MHDA- 2023/03/02 06:01
CRDT- 2023/03/01 16:23
PHST- 2023/03/02 06:00 [pubmed]
PHST- 2023/03/02 06:01 [medline]
PHST- 2023/03/01 16:23 [entrez]
AID - 10.1039/d2cp02790a [doi]
PST - epublish
SO  - Phys Chem Chem Phys. 2023 Mar 15;25(11):7881-7892. doi: 10.1039/d2cp02790a.