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https://doi.org/10.2139/ssrn.4682333

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Optimization of equilibrium geometries and transition structures
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A Steady-State Kinetic Model for Methanol Synthesis and the Water Gas Shift Reaction on a Commercial Cu/ZnO/Al2O3Catalyst
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Theoretical Study of the Water-Gas Shift Reaction Catalyzed by Tungsten Carbonyls
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Mechanisms of the Water–Gas Shift Reaction Catalyzed by Carbonyl Complexes Mo(CO)6 and Mo2(CO)10: A Density Functional Theory Study
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A novel biomass gasification based cascaded hydrogen and ammonia synthesis system using Stoichiometric and Gibbs reactors
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Role of water-gas-shift reaction in Fischer–Tropsch synthesis on iron catalysts: A review
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Recent advances in iron-based high-temperature water-gas shift catalysis for hydrogen production
inferredcites →https://doi.org/10.1016/j.energy.2017.09.133openalex-extracted
Thermodynamic equilibrium analysis of water-gas shift reaction using syngases-effect of CO2 and H2S contents
inferredcites →https://doi.org/10.1016/j.fuel.2011.10.014openalex-extracted
Experimental investigation and CFD numerical simulation of WGSR for hydrogen enrichment of high CO2 content syngas from an air-blown updraft coal gasifier
inferredcites →https://doi.org/10.1016/j.fuel.2020.119817openalex-extracted
The water gas shift reaction: Catalysts and reaction mechanism
inferredcites →https://doi.org/10.1016/j.ijhydene.2017.12.075openalex-extracted
DFT study of the enhancement on hydrogen production by alkaline catalyzed water gas shift reaction in supercritical water
inferredcites →https://doi.org/10.1016/j.ijhydene.2018.11.051openalex-extracted
The alcohol-modified CuZnAl hydroxycarbonate synthesis as a convenient preparation route of high activity Cu/ZnO/Al2O3 catalysts for WGS
inferredcites →https://doi.org/10.1016/j.jechem.2023.03.055openalex-extracted
For more and purer hydrogen-the progress and challenges in water gas shift reaction
inferredcites →https://doi.org/10.1016/j.jiec.2013.07.037openalex-extracted
A review on production, storage of hydrogen and its utilization as an energy resource
inferredcites →https://doi.org/10.1016/j.jorganchem.2013.07.041openalex-extracted
Activation of dihydrogen and coordination of molecular H2 on transition metals
inferredcites →https://doi.org/10.1016/j.rser.2013.02.019openalex-extracted
A review on development of industrial processes and emerging techniques for production of hydrogen from renewable and sustainable sources
inferredcites →https://doi.org/10.1021/ar1000956openalex-extracted
How to Conceptualize Catalytic Cycles? The Energetic Span Model
inferredcites →https://doi.org/10.1021/cr980404yopenalex-extracted
Theoretical Studies on Reactions of Transition-Metal Complexes
inferredcites →https://doi.org/10.1021/cr980452iopenalex-extracted
Theoretical Studies of Some Transition-Metal-Mediated Reactions of Industrial and Synthetic Importance
inferredcites →https://doi.org/10.1021/cr9904009openalex-extracted
Quantum Mechanical Continuum Solvation Models
inferredcites →https://doi.org/10.1021/i300011a009openalex-extracted
Aqueous catalyst systems for the water-gas shift reaction. 2. Mechanism of basic catalysis
inferredcites →https://doi.org/10.1021/ic049159topenalex-extracted
Theoretical Study of the Gas-Phase Fe(CO)5 Catalyzed Water Gas Shift Reaction: A New Mechanism Proposed
inferredcites →https://doi.org/10.1021/ic8001866openalex-extracted
Mechanisms of the Water−Gas-Shift Reaction by Iron Pentacarbonyl in the Gas Phase
inferredcites →https://doi.org/10.1021/ic902148yopenalex-extracted
Theoretical Revisit of a Fe(CO)5-Catalyzed Water−Gas Shift Reaction
inferredcites →https://doi.org/10.1021/j100377a021openalex-extracted
Reaction path following in mass-weighted internal coordinates
inferredcites →https://doi.org/10.1021/ja00054a048openalex-extracted
Energetics and mechanism of the thermal decarboxylation of tetracarbonyl(carboxy)ferrate(1-) in the gas phase
inferredcites →https://doi.org/10.1021/ja00099a055openalex-extracted
Chemical Reactivity of Enolate Ions: The Local Hard and Soft Acids and Bases Principle Viewpoint
inferredcites →https://doi.org/10.1021/om00028a082openalex-extracted
Nickel carbonyl [Ni(CO)4] and iron carbonyl [Fe(CO)5]: molecular structures in the solid state
inferredcites →https://doi.org/10.1021/om9810504openalex-extracted
Theoretical Study of Gas-Phase Reactions of Fe(CO)5 with OH- and Their Relevance for the Water Gas Shift Reaction
inferredcites →https://doi.org/10.1039/d1cy00164gopenalex-extracted
Roles of highly ordered mesoporous structures of Fe–Ni bimetal oxides for an enhanced high-temperature water-gas shift reaction activity
inferredcites →https://doi.org/10.1063/1.1760074openalex-extracted
Efficient hybrid density functional calculations in solids: Assessment of the Heyd–Scuseria–Ernzerhof screened Coulomb hybrid functional
inferredcites →https://doi.org/10.1063/1.2347713openalex-extracted
Efficient evaluation of short-range Hartree-Fock exchange in large molecules and periodic systems
inferredcites →https://doi.org/10.1063/1.2404663openalex-extracted
Influence of the exchange screening parameter on the performance of screened hybrid functionals
inferredcites →https://doi.org/10.1063/1.3185673openalex-extracted
Can short-range hybrids describe long-range-dependent properties?
inferredcites →https://doi.org/10.1080/01614940903048661openalex-extracted
Water Gas Shift Catalysis
inferredcites →https://doi.org/10.1515/9783110660074-006openalex-extracted
6 Natural bond orbital theory: Discovering chemistry with NBO7
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