Studying the adsorption of emerging organic contaminants in zeolites with dispersion‐corrected density functional theory calculations: From numbers to recommendations
Sign Up to like & getrecommendations! Published in 2024 at "ChemistryOpen"
DOI: 10.1002/open.202300273
Abstract: Abstract Adsorption energies obtained from dispersion‐corrected density functional theory (DFT) calculations show a considerable dependence on the choice of exchange‐correlation functional and dispersion correction. A number of investigations have employed different approaches to compute adsorption… read more here.
Keywords: corrected density; adsorption; dispersion corrected; dispersion ... See more keywords
Perspective on experimental evaluation of adsorption energies at solid/liquid interfaces
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Solid State Electrochemistry"
DOI: 10.1007/s10008-020-04815-8
Abstract: Almost 15 years ago, first papers appeared, in which the density functional theory (DFT) was used to predict activity trends of electrocatalytic reactions. That was a major contribution of computational chemistry in building the theory of… read more here.
Keywords: methodology; liquid interfaces; solid liquid; adsorption energies ... See more keywords
Density functional study on H2S adsorption on Pd(111) and Pd/γ-Al2O3(110) surfaces
Sign Up to like & getrecommendations! Published in 2017 at "Applied Surface Science"
DOI: 10.1016/j.apsusc.2017.06.254
Abstract: Abstract Density functional theory is employed to investigate H 2 S adsorption on perfect, defect, step Pd(111) and Pd/γ-Al 2 O 3 (110) surfaces at different coverage. The adsorption of one and two H 2… read more here.
Keywords: adsorption; density functional; adsorption 111; 110 surfaces ... See more keywords
High-Entropy Alloys as a Discovery Platform for Electrocatalysis
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DOI: 10.1016/j.joule.2018.12.015
Abstract: Summary High-entropy alloys (HEAs) provide a near-continuous distribution of adsorption energies. With a minority of sites having optimal properties that dominate the catalysis, the overall catalytic activity can increase. In this article, we focus on… read more here.
Keywords: adsorption energies; high entropy; platform; entropy alloys ... See more keywords
Study on the interactions of Ag nanoparticles with low molecular weight organic matter using first principles calculations
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DOI: 10.1016/j.matchemphys.2017.07.087
Abstract: Abstract Experimental studies on environmental processes such as aggregation, disaggregation, dissolution, surface transformation, and adsorption of engineered nanoparticles (ENPs) in the aquatic systems are reported to be influenced by their interactions with natural organic matter… read more here.
Keywords: adsorption; surface; molecular weight; organic matter ... See more keywords
Invariant Molecular Representations for Heterogeneous Catalysis
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DOI: 10.1021/acs.jcim.3c00594
Abstract: Catalyst screening is a critical step in the discovery and development of heterogeneous catalysts, which are vital for a wide range of chemical processes. In recent years, computational catalyst screening, primarily through density functional theory… read more here.
Keywords: network based; invariant molecular; adsorption energies; representations heterogeneous ... 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
CO adsorption and oxygen activation on group 11 nanoparticles - a combined DFT and high level CCSD(T) study about size effects and activation processes.
Sign Up to like & getrecommendations! Published in 2018 at "Faraday discussions"
DOI: 10.1039/c7fd00225d
Abstract: The focus of this study lies in the activation of molecular oxygen and reaction with CO within density functional theory (DFT) and high level CCSD(T) calculations. Therefore, we use M13 and M55 nanoparticles (NPs) and… read more here.
Keywords: oxygen; adsorption; ccsd; level ... See more keywords
A generalized model for estimating adsorption energies of single atoms on doped carbon materials†
Sign Up to like & getrecommendations! Published in 2024 at "Journal of Materials Chemistry A"
DOI: 10.1039/d3ta05898k
Abstract: Single metal atoms on doped carbons constitute a new class of extremely appealing materials, as they present the best metal utilization for catalysis.However, their stability can be deducted by metal... read more here.
Keywords: generalized model; estimating adsorption; atoms doped; model estimating ... See more keywords