Applications of machine learning in alloy catalysts: rational selection and future development of descriptors
Z Yang, W Gao - Advanced Science, 2022 - Wiley Online Library
At present, alloys have broad application prospects in heterogeneous catalysis, due to their
various catalytic active sites produced by their vast element combinations and complex …
various catalytic active sites produced by their vast element combinations and complex …
Electrochemical Reduction of CO2: A Review of Cobalt Based Catalysts for Carbon Dioxide Conversion to Fuels
Electrochemical CO2 reduction reaction (CO2RR) provides a promising approach to curbing
harmful emissions contributing to global warming. However, several challenges hinder the …
harmful emissions contributing to global warming. However, several challenges hinder the …
Determining the adsorption energies of small molecules with the intrinsic properties of adsorbates and substrates
W Gao, Y Chen, B Li, SP Liu, X Liu, Q Jiang - Nature communications, 2020 - nature.com
Adsorption is essential for many processes on surfaces; therefore, an accurate prediction of
adsorption properties is demanded from both fundamental and technological points of view …
adsorption properties is demanded from both fundamental and technological points of view …
Nano-designed semiconductors for electro-and photoelectro-catalytic conversion of carbon dioxide
Development of novel catalysts with high efficiency for CO2 conversion is of great research
interest, because of the climate hazards caused by the gradual increase in CO2 …
interest, because of the climate hazards caused by the gradual increase in CO2 …
Recent Advances in Interface Engineering for Electrocatalytic CO2 Reduction Reaction
Electrocatalytic CO 2 reduction reaction (CO 2 RR) can store and transform the intermittent
renewable energy in the form of chemical energy for industrial production of chemicals and …
renewable energy in the form of chemical energy for industrial production of chemicals and …
Synthesis of Cu/CeO2-x Nanocrystalline Heterodimers with Interfacial Active Sites To Promote CO2 Electroreduction
Synergistic effects at metal/metal oxide interfaces often give rise to highly active and
selective catalytic motifs. So far, such interactions have been rarely explored to enhance the …
selective catalytic motifs. So far, such interactions have been rarely explored to enhance the …
Elucidating the Mechanism of Electrochemical N2 Reduction at the Ru(0001) Electrode
E Tayyebi, Y Abghoui, E Skulason - ACS Catalysis, 2019 - ACS Publications
Density functional theory calculations are used to elucidate the mechanism of the nitrogen
reduction reaction (NRR) in an electrochemical double layer on the Ru (0001) electrode …
reduction reaction (NRR) in an electrochemical double layer on the Ru (0001) electrode …
Descriptor-based design principle for two-dimensional single-atom catalysts: carbon dioxide electroreduction
Single-atom catalysis has recently emerged as a promising approach for catalyzing the
carbon dioxide reduction reaction (CO2RR). In this study, we present a principle for …
carbon dioxide reduction reaction (CO2RR). In this study, we present a principle for …
Novel two-dimensional MOF as a promising single-atom electrocatalyst for CO2 reduction: A theoretical study
The conversion of CO 2 is very important for alleviating environmental and resource crisis.
Herein, we have systemically investigated a family of emerging 2D metal-organic …
Herein, we have systemically investigated a family of emerging 2D metal-organic …
Insight into Catalytic Active Sites on TiO2/RuO2 and SnO2/RuO2 Alloys for Electrochemical CO2 Reduction to CO and Formic Acid
N Atrak, E Tayyebi, E Skulason - ACS Catalysis, 2023 - ACS Publications
Density functional theory calculations are used to analyze and determine the active sites for
CO2 reduction reaction (CO2RR) toward CO and formic acid on TiO2/RuO2 and …
CO2 reduction reaction (CO2RR) toward CO and formic acid on TiO2/RuO2 and …