A DFT study on the mechanism of HCl and CO2 capture by CaO-Reference-Cited by-同舟云学术

A DFT study on the mechanism of HCl and CO2 capture by CaO

Published:2022 Issue: Volume: Page:
ISSN:2058-9883
Container-title:Reaction Chemistry & Engineering
language:en
Short-container-title:React. Chem. Eng.

Author:

Ma Xiaotong¹^ORCID,Huang Xingkang¹^ORCID,Feng Tai¹,Mu Mingfei¹,Hu Xiude²

Affiliation:

1. College of Mechanical and Electronic Engineering, Shandong University of Science and Technology, Qingdao 266590, Shandong Province, China

2. State Key Laboratory of High-efficiency Utilization of Coal and Green Chemical Engineering, Ningxia University, Yinchuan 750021, China

Abstract

HCl exhibits a preferred interaction with the O atom of CaO (100) surface, with the adsorption energy of −1.85 eV. HCl and CO2 are in competition with one another at the O site. The presence of HCl inhibits CO2 adsorption and promotes CO2 desorption.

Funder

National Natural Science Foundation of China

Natural Science Foundation of Shandong Province

Shandong University of Science and Technology

State Key Laboratory of High-efficiency Utilization of Coal and Green Chemical Engineering, Ningxia University

Publisher

Royal Society of Chemistry (RSC)

Subject

Fluid Flow and Transfer Processes,Process Chemistry and Technology,Chemical Engineering (miscellaneous),Chemistry (miscellaneous),Catalysis

Link

http://pubs.rsc.org/en/content/articlepdf/2022/RE/D1RE00487E

Reference48 articles.