Open AccessInvestigating Unusual Organic Functional Groups to Engineer the Surface Chemistry of Mesoporous Silica to Tune CO2–Surface Interactions
Author(s) -
Emily Bloch,
Eric Besson,
Séverine Queyroy,
Richard Llewellyn,
Stéphane Gastaldi,
Philip L. Llewellyn
Publication year - 2017
Publication title -
acs applied materials and interfaces
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 2.535
H-Index - 228
eISSN - 1944-8252
pISSN - 1944-8244
DOI - 10.1021/acsami.7b00901
Subject(s) - isothermal microcalorimetry , adsorption , ab initio , aryl , materials science , alkyl , amine gas treating , mesoporous silica , mesoporous material , nitro , surface modification , density functional theory , computational chemistry , chemical physics , organic chemistry , combinatorial chemistry , nanotechnology , chemical engineering , chemistry , catalysis , thermodynamics , physics , enthalpy , engineering
As the search for functionalized materials for CO 2 capture continues, the role of theoretical chemistry is becoming more and more central. In this work, a strategy is proposed where ab initio calculations are compared and validated by adsorption microcalorimetry experiments for a series of, so far unexplored, functionalized SBA-15 silicas with different spacers (aryl, alkyl) and terminal functions (N 3 , NO 2 ). This validation then permitted to propose the use of a nitro-indole surface functionality. After synthesis of such a material the predictions were confirmed by experiment. This confirms that it is possible to fine-tune CO 2 -functional interactions at energies much lower than those observed with amine species.
Accelerating Research
Robert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom
Address
John Eccles HouseRobert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom