Exploring gallium nitride nanosheets capability as a high-salt rejection membrane material: A molecular dynamics study

MR Madhoush and MH Sarrafzadeh, CHEMICAL ENGINEERING SCIENCE, 299, 120519 (2024).

DOI: 10.1016/j.ces.2024.120519

Discovering new materials or exploring novel applications for known materials are two exciting research areas in nanotechnology. The significant difference between atoms' electronegativity in group-III nitrides caused them to exhibit unique properties. This study adopted a Molecular Dynamics simulation to investigate the applicability of gallium nitride nanosheets as a membrane material and examine how this substantial partial charge in a metalnitride compound affects the desalination process. According to the findings, water flux and salt rejection heavily rely on the edge structure. Surprisingly, the gallium membrane, which is positively charged, exhibits better water flux. This contradicts previous studies that suggested membranes with negatively charged atoms at the terminal exhibit better water flux. Besides this, although in most of the previous studies, salt rejection experienced a dramatic decrease for slit sizes wider than 9 & Aring;, in gallium- nitride nanosheets, even at 11 & Aring; slit width, rejection is still as high as 97.76% and 100% for gallium and nitrogen-terminated membranes, respectively. Our findings indicate that ions can be blocked by highly charged atoms in the terminal without compromising water permeability. These results can contribute to comprehending the water interactions with gallium-nitride nanosheets and facilitate more effective design.

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