title: Intramolecular Hydrogen Bonds Enhance Disparity in Reactivity between Isomers of Photoswitchable Sorbents and CO2 : A Computational Study.
abstract: Reducing the emission of greenhouse gases, such as CO2 , requires efficient and reusable capture materials. The energy for regenerating sorbents is critical to the cost of CO2 capture. Here, we design a series of photoswitchable CO2 capture molecules by grafting Lewis bases, which can covalently bond CO2 , to azo-based backbones that can switch configurations upon light stimulation. The first-principles calculations demonstrate that intramolecular hydrogen bonds are crucial for enlarging the difference of CO2 binding strengths to the cis and trans isomers. As a result, the CO2 -sorbent interaction can be light-adjusted from strong chemical bonding in one configuration to weak bonding in the other, which may lead to a great energy reduction in sorbent regeneration.
authors.affiliation: School of Materials Science and Engineering, Center for Advancing Materials Performance from the Nanoscale (CAMP-Nano), State Key Laboratory for Mechanical Behavior of Materials, Xi'an Jiaotong University (China).
authors.forename: Huarong
authors.initials: H
authors.lastname: Tang
authors.affiliation: Department of Applied chemistry, School of Science, Xi'an Jiaotong University (China). lvdongmei@mail.xjtu.edu.cn.
authors.forename: Dongmei
authors.initials: D
authors.lastname: Lu
authors.affiliation: Frontier Institute of Science and Technology, Xi'an Jiaotong University, Xi'an, Shaanxi 710054 (China). chaowu@mail.xjtu.edu.cn.
authors.forename: Chao
authors.initials: C
authors.lastname: Wu
keywords: carbon dioxide capture; density functional calculations; hydrogen bonds; photoswitchable molecules; sorbent regeneration