Mass transfer of multi-pollutants over titania-based SCR catalyst: A molecular dynamics study

Qi Xin, Yang Yang, Shaojun Liu, Xiao Zhang, Chenghang Zheng, Qingyang Lin and Xiang Gao

Applied Energy, 2023, vol. 331, issue C, No S030626192201707X

Abstract: Mass transfer can significantly affect the SCR process which is designed for NOx removal. However, it is still challenging to characterize the transport of gaseous species involved in the process, especially at nano-scale. This work probes into the application of non-equilibrium molecular dynamics (NEMD) simulations to study the mass transfer of multi-pollutants over a titania-based catalyst. A dual control-volume (DCV) model was proposed to simulate transport of typical gaseous molecules (e.g. NO, NH3 and SO2). The impacts of temperature, pore width, hydroxyl sites and competitive diffusion on diffusivity of objective molecules were studied in details. The results showed that temperature and surface sites could affect NH3 more significantly than NO and SO2, yet the influence of surface sites was strongly size-dependent. The reduction in NH3 diffusivity caused by the presence of surface sites decreased from 32.37 % to 2.97 % when the pore width grows from 25 Å to 75 Å. The competitive transport between NH3 and SO2 has also mitigated the impacts of surface sites on both molecules.

Keywords: Molecular dynamics; Gaseous molecules; Multi-pollutant; Nanopore transport; Diffusivity (search for similar items in EconPapers)
Date: 2023
References: View references in EconPapers View complete reference list from CitEc
Citations:

Downloads: (external link)
http://www.sciencedirect.com/science/article/pii/S030626192201707X
Full text for ScienceDirect subscribers only

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:eee:appene:v:331:y:2023:i:c:s030626192201707x

Ordering information: This journal article can be ordered from
http://www.elsevier.com/wps/find/journaldescription.cws_home/405891/bibliographic
http://www.elsevier. ... 405891/bibliographic

DOI: 10.1016/j.apenergy.2022.120450

Access Statistics for this article

Applied Energy is currently edited by J. Yan

More articles in Applied Energy from Elsevier
Bibliographic data for series maintained by Catherine Liu ().