DOI: 10.1039/d5cp04215a ISSN: 1463-9076

Computational investigation of small toxic molecule adsorption on water-stable metal–organic frameworks

Nazli Jodaeeasl, Shiliang Wang, Anguang Hu, Gilles H. Peslherbe

Identifying new materials for efficient capture of toxic gases like NH 3 , H 2 S, NO 2 , and SO 2 in humid media is crucial for environmental and human health.