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
Sign Up to like & getrecommendations! Published in 2019 at "Joule"
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
Sign Up to like & getrecommendations! Published in 2017 at "Materials Chemistry and Physics"
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
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