Preparation of copper-loaded porous carbons through hydrothermal carbonization and ZnCl2 activation and their application to selective CO adsorption: Experimental and DFT calculation studies

Heesun Yun, Yu Jin Kim, Seung Bin Kim, Hyung Jin Yoon, Sang Kyu Kwak, Ki Bong Lee

Research output: Contribution to journalArticlepeer-review

Abstract

CO is used as a raw material to produce valuable chemicals. Adsorption using solid materials can be employed to separate and recover CO from gas mixtures. In this study, cellulose-based, porous carbons were prepared via hydrothermal carbonization and ZnCl2 activation. The prepared porous carbons were used for CO separation after CuCl loading by a facile solid-state dispersion method to induce π-complexation and eventually enhance the affinity toward CO. The sample with the highest CO uptake of 3.62 mmol g−1 at 298 K and 101 kPa had a carbon:CuCl loading ratio of 1:1. This is the highest reported CO adsorption on porous carbons using CuCl as a π-complexation-inducing material. In addition, several factors, including the selectivity of CO against CO2 and the cyclic stability using vacuum regeneration, demonstrated the potential for industrial applications. Density functional theory (DFT) calculations theoretically elucidated that the presence of small and well-dispersed CuCl clusters induce excellent CO-selective adsorption performance, which is in accordance with the experimental results.

Original languageEnglish
Article number127816
JournalJournal of hazardous materials
Volume426
DOIs
Publication statusPublished - 2022 Mar 15

Keywords

  • CO
  • Density functional theory
  • Solid-state dispersion
  • Vacuum regeneration
  • π-complexation

ASJC Scopus subject areas

  • Environmental Engineering
  • Environmental Chemistry
  • Waste Management and Disposal
  • Pollution
  • Health, Toxicology and Mutagenesis

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