干旱区生态环境知识资源中心(Arid): Atomic-scale understanding of the Na and Cl trapping on the Mo1.33C(OH)2-MXene

Arid

DOI	10.1038/s41598-022-12177-6
	Atomic-scale understanding of the Na and Cl trapping on the Mo1.33C(OH)2-MXene
	Guerrero-Sanchez, J.; Munoz-Pizza, Dalia M.; Guadalupe Moreno-Armenta, Ma; Takeuchi, Noboru
通讯作者	Guerrero-Sanchez, J
来源期刊	SCIENTIFIC REPORTS
ISSN	2045-2322
出版年	2022
卷号	12 期号:1
英文摘要	Drinking water scarcity in arid and semi-arid regions is a reality that may turn into a global healthcare problem in the next few years. The scientific community is always looking for new materials to achieve effective sea and brackish water desalination to reduce water scarcity. Commonly, theoretical, and experimental methods make a synergy to better understand and explain the chemical and physical processes in water desalination electrodes. In this way, experimental evidence pointed Mo1.33CTx MXene as an efficient ion intercalation material, in which both Na+ and Cl- are removed. However, the atomic scale understanding of the physicochemical processes due to the Na and Cl interaction with the MXene is still unknown. We report the Na-0 and Cl-0 interaction with an OH functionalized Mo1.33C monolayer through a comprehensive first-principles density functional theory assessment. Results demonstrate that Na atoms attach to Oxygen, whereas Cl atoms bond through hydrogen bonds to the functional groups in the MXene, these bonds have two energy contributions: electrostatic and charge transfer, which increases its adsorption energy. Electrostatic potential isosurfaces, Bader charge analysis, and non-covalent interactions index help clarifying the way Na-0 and Cl-0 attach to the MXene layer. Oxygen atoms have an affinity for the electropositive Na-0 atoms, which after interaction oxidizes to Na+, whereas hydrogen atoms-of the hydroxyl groups-interact with the electronegative Cl-0 atoms, which upon adsorption reduce to Cl-. Our findings explain why OH-functionalized Mo1.33C can efficiently remove both Na and Cl atoms based on their affinities with the functional groups present in the MXene layer.
类型	Article
语种	英语
开放获取类型	Green Published, gold
收录类别	SCI-E
WOS记录号	WOS:000797636300009
WOS关键词	INITIO MOLECULAR-DYNAMICS ; TOTAL-ENERGY CALCULATIONS ; NANOFILTRATION MEMBRANES ; DESALINATION ; MXENE
WOS类目	Multidisciplinary Sciences
WOS研究方向	Science & Technology - Other Topics
资源类型	期刊论文
条目标识符	http://119.78.100.177/qdio/handle/2XILL650/394433
推荐引用方式 GB/T 7714	Guerrero-Sanchez, J.,Munoz-Pizza, Dalia M.,Guadalupe Moreno-Armenta, Ma,et al. Atomic-scale understanding of the Na and Cl trapping on the Mo1.33C(OH)2-MXene[J],2022,12(1).
APA	Guerrero-Sanchez, J.,Munoz-Pizza, Dalia M.,Guadalupe Moreno-Armenta, Ma,&Takeuchi, Noboru.(2022).Atomic-scale understanding of the Na and Cl trapping on the Mo1.33C(OH)2-MXene.SCIENTIFIC REPORTS,12(1).
MLA	Guerrero-Sanchez, J.,et al."Atomic-scale understanding of the Na and Cl trapping on the Mo1.33C(OH)2-MXene".SCIENTIFIC REPORTS 12.1(2022).