Unveiling the adsorption mechanism of arsenic species in the MOF-74 through an in-silico approach targeting the development of adsorbents for polluted water treatment

Aline de Oliveira, Sabrina Grigoletto, Larissa Fernanda Menezes Alves Vieira, Sarah Júlia Fernandes Amorim,Heitor Avelino De Abreu

Chemical Physics Letters（2023）

引用 0|浏览3

暂无评分

摘要

•Four kinds of interaction drive the mechanism of arsenic adsorption in MOF-74.•The hardness of the unsaturated metallic cations needs to be considered.•The hydrogen bonds make the adsorption stronger.•The chelating effect can help to stabilize the arsenic adsorption.•The structural flexibility of the MOF structure is relevant.

查看译文

关键词

Adsorbent design,Arsenic removal,Density Functional Theory,Metal-Organic Frameworks,Water treatment

AI 理解论文

溯源树

样例

生成溯源树，研究论文发展脉络

Chat Paper

正在生成论文摘要