Adsorption of water and formic acid molecules on the (104) surface of calcite: a theoretical study by DFT-D3
- 3 April 2023
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in New Journal of Chemistry
- Vol. 47 (18) , 8737-8743
Abstract
The adsorption preferences of water and formic acid on different surfaces of calcite were systematically studied with density functional theory simulations.Keywords
Funding Information
- National Natural Science Foundation of China (U1905216)
- Innovation Scientists and Technicians Troop Construction Projects of Henan Province (CXTD2009026, CXTD2017089)
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