title: Effects of Sulfur Doping and Humidity on CO2Capture by Graphite Split Pore: A Theoretical Study.
abstract: By use of grand canonical Monte Carlo calculations, we study the effects of sulfur doping and humidity on the performance of graphite split pore as an adsorbent for CO2capture. It is demonstrated that S doping can greatly enhance pure CO2uptake by graphite split pore. For example, S-graphite split pore with 33.12% sulfur shows a 39.85% rise in pure CO2uptake (51.001 mmol/mol) compared with pristine graphite split pore at 300 K and 1 bar. More importantly, it is found that S-graphite split pore can still maintain much higher CO2uptake than that by pristine graphite split pore in the presence of water. Especially, uptake by 33.12% sulfur-doped S-graphite split pore is 51.963 mmol of CO2/mol in the presence of water, which is 44.34% higher than that by pristine graphite split pore at 300 K and 1 bar. In addition, CO2/N2selectivity of S-graphite split pore increases with increasing S content, resulting from stronger interactions between CO2and S-graphite split pore. Moreover, by use of density functional theory calculations, we demonstrate that S doping can enhance adsorption energy between CO2molecules and S-graphene surface at different humidities and furthermore enhance CO2uptake by S-graphite split pore. Our results indicate that S-graphite split pore is a promising adsorbent material for humid CO2capture.
authors.affiliation: State Key Laboratory of Heavy Oil Processing and College of Science, China University of Petroleum , Qingdao 266555, Shandong, People's Republic of China.
authors.forename: Xiaofang
authors.initials: X
authors.lastname: Li
authors.affiliation: State Key Laboratory of Heavy Oil Processing and College of Science, China University of Petroleum , Qingdao 266555, Shandong, People's Republic of China.
authors.forename: Qingzhong
authors.identifier: http://orcid.org/0000-0002-2873-8037
authors.initials: Q
authors.lastname: Xue
authors.affiliation: State Key Laboratory of Heavy Oil Processing and College of Science, China University of Petroleum , Qingdao 266555, Shandong, People's Republic of China.
authors.forename: Xiao
authors.initials: X
authors.lastname: Chang
authors.affiliation: State Key Laboratory of Heavy Oil Processing and College of Science, China University of Petroleum , Qingdao 266555, Shandong, People's Republic of China.
authors.forename: Lei
authors.initials: L
authors.lastname: Zhu
authors.affiliation: Department of Civil and Environmental Engineering, University of California , Berkeley, California 94720, United States.
authors.forename: Cuicui
authors.initials: C
authors.lastname: Ling
authors.affiliation: State Key Laboratory of Heavy Oil Processing and College of Science, China University of Petroleum , Qingdao 266555, Shandong, People's Republic of China.
authors.forename: Haixia
authors.initials: H
authors.lastname: Zheng
keywords: CO2 capture; adsorption energy; density functional theory; grand canonical Monte Carlo calculations; sulfur doping