Michael D. Higham
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View article: Electronic Effects of Al Doping on the Mechanism of Methanol Formation on an Al Doped Cu/ZnO Interface Model
Electronic Effects of Al Doping on the Mechanism of Methanol Formation on an Al Doped Cu/ZnO Interface Model Open
The mechanism of CO 2 hydrogenation to methanol is modelled using plane‐wave DFT applied to a representative Cu 8 ‐ZnO(CZ) model, reported previously, with aluminium substituting a bulk Zn (= Cu/ZnO/Al 2 O 3 (CZA)). On CZA, CO 2 adsorption…
View article: REMatch plus SOS: Machine-learning-accelerated structure prediction for supported metal nanoclusters
REMatch plus SOS: Machine-learning-accelerated structure prediction for supported metal nanoclusters Open
Predicting stable structures of nanoclusters is crucial yet computationally demanding. This study presents a machine learning-based methodology designed to accelerate the prediction of stable structures in nanoclusters. By integrating loca…
View article: Mechanism of CO2 Conversion to Methanol on a Highly Representative Model Cu/ZnO Interface
Mechanism of CO2 Conversion to Methanol on a Highly Representative Model Cu/ZnO Interface Open
The mechanism of CO2 hydrogenation to methanol is modelled using plane-wave DFT applied to a representative model Cu8-ZnO catalyst system (CZ), obtained via unbiased Monte Carlo exploration of Cu cluster growth over a reconstructed polar Z…
View article: Correction to “Interfacial Chemistry in the Electrocatalytic Hydrogenation of CO<sub>2</sub> over C-Supported Cu-Based Systems”
Correction to “Interfacial Chemistry in the Electrocatalytic Hydrogenation of CO<sub>2</sub> over C-Supported Cu-Based Systems” Open
[This corrects the article DOI: 10.1021/acscatal.3c01288.].
View article: Multiscale Investigation of the Mechanism and Selectivity of CO<sub>2</sub> Hydrogenation over Rh(111)
Multiscale Investigation of the Mechanism and Selectivity of CO<sub>2</sub> Hydrogenation over Rh(111) Open
CO2 hydrogenation over Rh catalysts comprises multiple reaction pathways, presenting a wide range of possible intermediates and end products, with selectivity toward either CO or methane being of particular interest. We investigate in deta…
View article: A Comparison of the Reactivity of the Lattice Nitrogen in Tungsten Substituted Co<sub>3</sub>Mo<sub>3</sub>N and Ni<sub>2</sub>Mo<sub>3</sub>N
A Comparison of the Reactivity of the Lattice Nitrogen in Tungsten Substituted Co<sub>3</sub>Mo<sub>3</sub>N and Ni<sub>2</sub>Mo<sub>3</sub>N Open
The effect of the partial substitution of Mo with W in Co 3 Mo 3 N and Ni 2 Mo 3 N on ammonia synthesis activity and lattice nitrogen reactivity has been investigated. This is of interest as the coordination environment of lattice N is cha…
View article: Interfacial Chemistry in the Electrocatalytic Hydrogenation of CO<sub>2</sub> over C-Supported Cu-Based Systems
Interfacial Chemistry in the Electrocatalytic Hydrogenation of CO<sub>2</sub> over C-Supported Cu-Based Systems Open
Operando soft and hard X-ray spectroscopic techniques were used in combination with plane-wave density functional theory (DFT) simulations to rationalize the enhanced activities of Zn-containing Cu nanostructured electrocatalysts in the el…
View article: Experimental and theoretical investigations on the anti-perovskite nitrides Co<sub>3</sub>CuN, Ni<sub>3</sub>CuN and Co<sub>3</sub>MoN for ammonia synthesis
Experimental and theoretical investigations on the anti-perovskite nitrides Co<sub>3</sub>CuN, Ni<sub>3</sub>CuN and Co<sub>3</sub>MoN for ammonia synthesis Open
Potential of the anti-perovskite nitrides as reagents for the production of ammonia through chemical looping.
View article: Mechanism of ammonia synthesis on Fe<sub>3</sub>Mo<sub>3</sub>N
Mechanism of ammonia synthesis on Fe<sub>3</sub>Mo<sub>3</sub>N Open
The novel Eley–Rideal–Mars–van-Krevelen mechanism for ammonia synthesis on Fe 3 Mo 3 N relies on the presence of surface lattice N vacancies and proceeds through the intermediate.
View article: Morphology of Cu clusters supported on reconstructed polar ZnO (0001) and (0001) surfaces
Morphology of Cu clusters supported on reconstructed polar ZnO (0001) and (0001) surfaces Open
Unbiased Monte Carlo procedures are applied to investigate the structure of Cu clusters of various sizes deposited over reconstructed polar ZnO surfaces.
View article: Mechanism of CO<sub>2</sub>conversion to methanol over Cu(110) and Cu(100) surfaces
Mechanism of CO<sub>2</sub>conversion to methanol over Cu(110) and Cu(100) surfaces Open
Density functional methods are applied to explore the reaction mechanism for CO2hydrogenation to methanol over low-index Cu surfaces, namely Cu(110) and Cu(100).
View article: Interplay between surface chemistry and performance of rutile-type catalysts for halogen production
Interplay between surface chemistry and performance of rutile-type catalysts for halogen production Open
DFT, TAP, and operando PGAA studies demonstrate that the complex and dynamic surface chemistry of hydrogen halide oxidation on rutile-type catalysts determines the activity and stability patterns for halogen production.