Prediction of the adsorption capacities for four typical organic pollutants on activated carbons in natural waters.
Sign Up to like & getrecommendations! Published in 2017 at "Water research"
DOI: 10.1016/j.watres.2016.12.033
Abstract: A new model is developed to predict the competitive adsorption isotherms of atrazine, methyl tertiary butyl ether (MTBE), 2-methylisoborneol (2-MIB) and 2,4,6-trichlorophenol onto activated carbons (ACs) in natural water. Based on the Polanyi-Dubinin (PD) equation,… read more here.
Keywords: adsorption; water; prediction adsorption; model ... See more keywords
Machine Learning Prediction of H Adsorption Energies on Ag Alloys
Sign Up to like & getrecommendations! Published in 2019 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.8b00657
Abstract: Adsorption energies on surfaces are excellent descriptors of their chemical properties, including their catalytic performance. High-throughput adsorption energy predictions can therefore help accelerate first-principles catalyst design. To this end, we present over 5000 DFT calculations… read more here.
Keywords: adsorption; machine learning; learning prediction; prediction adsorption ... See more keywords