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Identification of General Linear Relationships between Activation Energies and Enthalpy Changes for Dissociation Reactions at Surfaces
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inferred← citeshttps://doi.org/10.1016/j.cattod.2010.12.021openalex-snapshot
Effect of Pd surface structure on the activation of methyl acetate
inferred← citeshttps://doi.org/10.1016/j.cattod.2018.04.074openalex-snapshot
Theoretical understandings on the unusual selectivity of 1,3-Butadiene hydrogenation to butenes over gold catalysts
inferred← citeshttps://doi.org/10.1016/j.cattod.2019.04.040openalex-snapshot
Understanding effects of Ni particle size on steam methane reforming activity by combined experimental and theoretical analysis
inferred← citeshttps://doi.org/10.1016/j.cattod.2021.11.016openalex-snapshot
Activity and stability of alloyed NiCo catalyst for the dry reforming of methane: A combined DFT and microkinetic modeling study
inferred← citeshttps://doi.org/10.1016/j.cattod.2024.115102openalex-snapshot
Tailoring reactivity of small Ag/Pt bimetallic cluster for ORR: A comprehensive study using density functional theory approach
inferred← citeshttps://doi.org/10.1016/j.cej.2016.02.066openalex-snapshot
Insights into the mechanism of nitrobenzene reduction to aniline over Pt catalyst and the significance of the adsorption of phenyl group on kinetics
inferred← citeshttps://doi.org/10.1016/j.cej.2022.136685openalex-snapshot
A new approach of kinetic modeling: Kinetically consistent energy profile and rate expression analysis
inferred← citeshttps://doi.org/10.1016/j.cej.2023.147427openalex-snapshot
Applications of zeolitic imidazolate frameworks and their derivates in electrochemical reduction of CO2
inferred← citeshttps://doi.org/10.1016/j.cej.2025.165042openalex-snapshot
Pd-Sb bimetallic catalysis for propylene acetoxylation: Identification of active sites and catalytic mechanism
inferred← citeshttps://doi.org/10.1016/j.ces.2004.09.038openalex-snapshot
Molecular-level descriptions of surface chemistry in kinetic models using density functional theory
inferred← citeshttps://doi.org/10.1016/j.ces.2011.05.050openalex-snapshot
A review of multiscale modeling of metal-catalyzed reactions: Mechanism development for complexity and emergent behavior
inferred← citeshttps://doi.org/10.1016/j.ces.2014.09.011openalex-snapshot
Building large microkinetic models with first-principles׳ accuracy at reduced computational cost
inferred← citeshttps://doi.org/10.1016/j.ces.2021.117224openalex-snapshot
Machine learning in solid heterogeneous catalysis: Recent developments, challenges and perspectives
inferred← citeshttps://doi.org/10.1016/j.ces.2024.119959openalex-snapshot
Unravelling the reaction mechanism for H2 production via formic acid decomposition over Pd: Coverage-Dependent microkinetic modeling
inferred← citeshttps://doi.org/10.1016/j.ces.2024.120199openalex-snapshot
Identifying Pd9OX as the optimum catalyst for the direct synthesis of H2O2 through microkinetic modeling with coverage effects
inferred← citeshttps://doi.org/10.1016/j.ces.2025.122040openalex-snapshot
Microkinetic insights into deuteration of carbon monoxide on CuZn(1 1 0): Unveiling the role of coverage and Zn doping in catalytic pathways
inferred← citeshttps://doi.org/10.1016/j.ces.2025.122299openalex-snapshot
Hydrogen coverage effects and structure sensitivity in propane dehydrogenation on Pt nanoparticles
inferred← citeshttps://doi.org/10.1016/j.ces.2026.124038openalex-snapshot
Coverage-driven activity and selectivity in alkynol hydrogenation on Pd(111): insights from microkinetic modeling
inferred← citeshttps://doi.org/10.1016/j.ces.2026.124357openalex-snapshot
P-intensified NiCo alloy as robust catalyst for selective hydrogenolysis of dimethyl oxalate
inferred← citeshttps://doi.org/10.1016/j.checat.2026.101756openalex-snapshot
Dynamic active sites in zinc-chromium oxides for syngas conversion
inferred← citeshttps://doi.org/10.1016/j.chemphys.2005.10.010openalex-snapshot
Predicting the activation energy of catalytic dissociation of the heteroatomic AB bond
inferred← citeshttps://doi.org/10.1016/j.chemphys.2022.111462openalex-snapshot
The π back-donation influence in CO oxidation on small and oxidized Au–Ag clusters
inferred← citeshttps://doi.org/10.1016/j.chempr.2019.12.021openalex-snapshot
Tuning Polarity of Cu-O Bond in Heterogeneous Cu Catalyst to Promote Additive-free Hydroboration of Alkynes
inferred← citeshttps://doi.org/10.1016/j.chempr.2021.12.016openalex-snapshot
Iridium boosts the selectivity and stability of cobalt catalysts for syngas to liquid fuels
inferred← citeshttps://doi.org/10.1016/j.cherd.2015.03.007openalex-snapshot
A shrinking core model for seeds oil extraction with particularization to Camelina oil separation
inferred← citeshttps://doi.org/10.1016/j.cjche.2021.10.025openalex-snapshot
Rational design of heterogeneous catalysts by breaking and rebuilding scaling relations
inferred← citeshttps://doi.org/10.1016/j.coche.2013.04.006openalex-snapshot
Identifying optimal active sites for heterogeneous catalysis by metal alloys based on molecular descriptors and electronic structure engineering
inferred← citeshttps://doi.org/10.1016/j.combustflame.2005.01.019openalex-snapshot
A thermodynamically consistent surface reaction mechanism for CO oxidation on Pt
inferred← citeshttps://doi.org/10.1016/j.comptc.2022.113968openalex-snapshot
Improving the DFT computational accuracy for CO activation on Fe surfaces by Bayesian error estimation functional with van der Waals correlation
inferred← citeshttps://doi.org/10.1016/j.corsci.2022.110680openalex-snapshot
Dissociative Adsorption of Azoles on Cu(111) Promoted by Chemisorbed O and Oh
inferred← citeshttps://doi.org/10.1016/j.cpc.2021.108277openalex-snapshot
Python Group Additivity (pGrAdd) software for estimating species thermochemical properties
inferred← citeshttps://doi.org/10.1016/j.cplett.2014.11.057openalex-snapshot
Curvature effect of O2 adsorption and dissociation on SiC nanotubes and nanosheet
inferred← citeshttps://doi.org/10.1016/j.electacta.2022.140214openalex-snapshot
Enhancement of hydrogen evolution reaction kinetics in alkaline media by fast galvanic displacement of nickel with rhodium – From smooth surfaces to electrodeposited nickel foams
inferred← citeshttps://doi.org/10.1016/j.ensm.2025.104429openalex-snapshot
Rational design of catalysts for lithium–sulfur batteries based on descriptors: progress and prospects
inferred← citeshttps://doi.org/10.1016/j.foodres.2012.09.034openalex-snapshot
Effects of storage conditions, formulation, and particle size on moisture sorption and flowability of powders: A study of deliquescent ingredient blends
inferred← citeshttps://doi.org/10.1016/j.icarus.2025.116736openalex-snapshot
Exploring impact vapor plume reactions from asteroidal impacts: Monte Carlo simulations and implications for biomolecules synthesis
inferred← citeshttps://doi.org/10.1016/j.ijhydene.2019.01.098openalex-snapshot
BN-analogue of [2,2]paracyclophane functionalized with Sc and Ti for hydrogen storage
inferred← citeshttps://doi.org/10.1016/j.isci.2020.102013openalex-snapshot
Reaction prediction via atomistic simulation: from quantum mechanics to machine learning
inferred← citeshttps://doi.org/10.1016/j.isci.2023.106237openalex-snapshot
Promoted coke resistance of Ni by surface carbon for the dry reforming of methane
inferred← citeshttps://doi.org/10.1016/j.isci.2025.113080openalex-snapshot
Descriptors construction and application in catalytic site design
inferred← citeshttps://doi.org/10.1016/j.jaap.2014.10.021openalex-snapshot
Experimental and modeling study of thermal and catalytic cracking of n-decane
inferred← citeshttps://doi.org/10.1016/j.jcat.2004.01.001openalex-snapshot
On the origin of the catalytic activity of gold nanoparticles for low-temperature CO oxidation
inferred← citeshttps://doi.org/10.1016/j.jcat.2004.02.034openalex-snapshot
The Brønsted–Evans–Polanyi relation and the volcano curve in heterogeneous catalysis
inferred← citeshttps://doi.org/10.1016/j.jcat.2005.03.010openalex-snapshot
Structure and catalytic processes of N-containing species on Rh(111) from first principles
inferred← citeshttps://doi.org/10.1016/j.jcat.2005.05.016openalex-snapshot
Hierarchical, multiscale surface reaction mechanism development: CO and H2 oxidation, water–gas shift, and preferential oxidation of CO on Rh
inferred← citeshttps://doi.org/10.1016/j.jcat.2006.01.031openalex-snapshot
Catalytic activity of noble metals promoting hydrogen uptake
inferred← citeshttps://doi.org/10.1016/j.jcat.2006.04.022openalex-snapshot
Theoretical study of dehydrogenation and isomerisation reactions of propylene on Pt(111)
inferred← citeshttps://doi.org/10.1016/j.jcat.2006.06.015openalex-snapshot
Energetics of methane dissociative adsorption on Rh{111} from DFT calculations
inferred← citeshttps://doi.org/10.1016/j.jcat.2006.07.034openalex-snapshot
A systematic theoretical study of water dissociation on clean and oxygen-preadsorbed transition metals
inferred← citeshttps://doi.org/10.1016/j.jcat.2008.08.014openalex-snapshot
The chemistry of ethane dehydrogenation over a supported platinum catalyst
inferred← citeshttps://doi.org/10.1016/j.jcat.2009.04.010openalex-snapshot
Theoretical elucidation of the selectivity changes for the hydrogenation of unsaturated aldehydes on Pt(111)
inferred← citeshttps://doi.org/10.1016/j.jcat.2010.03.002openalex-snapshot
A density functional theory study of water gas shift over pseudomorphic monolayer alloy catalysts: Comparison with NO oxidation
inferred← citeshttps://doi.org/10.1016/j.jcat.2011.04.002openalex-snapshot
Theoretical study of 1,3-cyclohexadiene dehydrogenation on Pt (1 1 1), Pt3Sn/Pt (1 1 1), and Pt2Sn/Pt (1 1 1) surfaces
inferred← citeshttps://doi.org/10.1016/j.jcat.2011.05.027openalex-snapshot
C–H bond activation of methane on clean and oxygen pre-covered metals: A systematic theoretical study
inferred← citeshttps://doi.org/10.1016/j.jcat.2012.04.017openalex-snapshot
Application of a new informatics tool in heterogeneous catalysis: Analysis of methanol dehydrogenation on transition metal catalysts for the production of anhydrous formaldehyde
inferred← citeshttps://doi.org/10.1016/j.jcat.2012.06.004openalex-snapshot
CO hydrogenation to methanol on Cu–Ni catalysts: Theory and experiment
inferred← citeshttps://doi.org/10.1016/j.jcat.2012.09.005openalex-snapshot
Origin of extraordinarily high catalytic activity of Co3O4 and its morphological chemistry for CO oxidation at low temperature
inferred← citeshttps://doi.org/10.1016/j.jcat.2012.10.009openalex-snapshot
Error estimates in semi-empirical estimation methods of surface reactions
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