Dialing in Direct Air Capture of CO2by Crystal Engineering of Bisiminoguanidines

被引：30

作者：

Custelcean, Radu ^{[1
]}

Williams, Neil J. ^{[1
]}

Wang, Xiaoping ^{[2
]}

Garrabrant, Kathleen A. ^{[1
]}

Martin, Halie J. ^{[1
]}

Kidder, Michelle K. ^{[3
]}

Ivanov, Alexander S. ^{[1
]}

Bryantsev, Vyacheslav S. ^{[1
]}

机构：

[1] Oak Ridge Natl Lab, Chem Sci Div, Oak Ridge, TN 37831 USA

[2] Oak Ridge Natl Lab, Neutron Scattering Div, Oak Ridge, TN 37831 USA

[3] Oak Ridge Natl Lab, Energy & Transportat Sci Div, Oak Ridge, TN 37831 USA

来源：

CHEMSUSCHEM | 2020年 / 13卷 / 23期

关键词：

direct air capture; carbon dioxide; guanidines; hydrogen bonds; crystallization; CO2; CAPTURE; AMBIENT AIR; AMINO-ACIDS; CRYSTALLIZATION; ABSORPTION;

D O I：

10.1002/cssc.202001114

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Direct air capture (DAC) technologies that extract carbon dioxide from the atmosphere via chemical processes have the potential to restore the atmospheric CO(2)concentration to an optimal level. This study elucidates structure-property relationships in DAC by crystallization of bis(iminoguanidine) (BIG) carbonate salts. Their crystal structures are analyzed by X-ray and neutron diffraction to accurately measure key structural parameters including molecular conformations, hydrogen bonding, and pi-stacking. Experimental measurements of key properties, such as aqueous solubilities and regeneration energies and temperatures, are complemented by first-principles calculations of lattice and hydration free energies, as well as free energies of reactions with CO2, and BIG regenerations. Minor structural modifications in the molecular structure of the BIGs are found to result in major changes in the crystal structures and the aqueous solubilities within the series, leading to enhanced DAC.

引用

页码：6381 / 6390

页数：10

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