Jean‐Sabin McEwen
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View article: Effects of Sodium-to-OSDA Ratio in the Synthesis Gel on SSZ-39 Formation and Material Properties
Effects of Sodium-to-OSDA Ratio in the Synthesis Gel on SSZ-39 Formation and Material Properties Open
This work quantifies how varying the Na/OSDA ratio in the synthesis gel (at fixed total [OH] content) affects the formation of SSZ-39, its growth kinetics, and the composition of the products obtained. It was found that it is possible to m…
View article: Elucidating the Role of Electric Fields in Fe Oxidation via an Environmental Atom Probe
Elucidating the Role of Electric Fields in Fe Oxidation via an Environmental Atom Probe Open
We quantify the effects of intensely applied electric fields on the Fe oxidation mechanism. The specimen are pristine Fe single crystals exposing a variety of surface structures identified by field ion microscopy. These crystals are simult…
View article: Elucidating the Role of Electric Fields in Fe Oxidation via an Environmental Atom Probe
Elucidating the Role of Electric Fields in Fe Oxidation via an Environmental Atom Probe Open
We quantify the effects of intensely applied electric fields on the Fe oxidation mechanism. The specimen are pristine Fe single crystals exposing a variety of surface structures identified by field ion microscopy. These crystals are simult…
View article: Quantifying how the <i>cis</i>/<i>trans</i> ratio of <i>N</i>,<i>N</i>-dimethyl-3,5-dimethylpiperidinium hydroxide impacts the growth kinetics, composition and local structure of SSZ-39
Quantifying how the <i>cis</i>/<i>trans</i> ratio of <i>N</i>,<i>N</i>-dimethyl-3,5-dimethylpiperidinium hydroxide impacts the growth kinetics, composition and local structure of SSZ-39 Open
This work integrates experiments and computational methods to quantify how the cis / trans ratio of the OSDA used in SSZ-39 synthesis impacts the crystallization kinetics, material properties, and final product composition.
View article: Capturing Surface Coverage Effects in Heterogeneous Catalysis
Capturing Surface Coverage Effects in Heterogeneous Catalysis Open
Adsorbate–adsorbate lateral interactions at relevant surface coverages have a significant effect on chemical kinetics, thereby influencing the activity of a heterogeneous catalyst. Coverage-dependent kinetic and thermodynamic parameters th…
View article: Elucidation of a Metastable p(2 × 1) O Atom Adlayer Structure on Cu(111)
Elucidation of a Metastable p(2 × 1) O Atom Adlayer Structure on Cu(111) Open
Cu-based catalysts are ubiquitous in many industrial reactions, including methanol synthesis. Under partially oxidizing conditions, Cu catalysts can have dynamic surface structures that greatly influence their reactivities. Therefore, eluc…
View article: Deconvoluting XPS Spectra of La-Containing Perovskites from First-Principles
Deconvoluting XPS Spectra of La-Containing Perovskites from First-Principles Open
Perovskite-based oxides are used in electrochemical CO2 and H2O reduction in electrochemical cells due to their compositional versatility, redox properties, and stability. However, limited knowledge exists on the mechanisms driving these p…
View article: Distribution Tendencies of Noble Metals on Fe(100) Using Lattice Gas Cluster Expansions
Distribution Tendencies of Noble Metals on Fe(100) Using Lattice Gas Cluster Expansions Open
Fe-based catalysts are highly selective for the hydrodeoxygenation of biomass-derived oxygenates but are prone to oxidative deactivation. Promotion with a noble metal has been shown to improve oxidative resistance. The chemical properties …
View article: Ultra-stable and poison tolerant oxygen evolution activity enabled by surface In<sub>2</sub>O<sub>3−<i>x</i></sub>(OH)<sub><i>y</i></sub> of Co<sub>3</sub>In<sub>2</sub>S<sub>2</sub> large single crystals
Ultra-stable and poison tolerant oxygen evolution activity enabled by surface In<sub>2</sub>O<sub>3−<i>x</i></sub>(OH)<sub><i>y</i></sub> of Co<sub>3</sub>In<sub>2</sub>S<sub>2</sub> large single crystals Open
Single crystals of Co 3 In 2 S 2 transform to the In 2 O 3− x (OH) y phase during the oxygen evolution reaction. The poisoning ligands can coordinate to the Co-sites but could not arrest the oxygen evolution activity.
View article: Capturing the Coverage Dependence of Aromatics’ Adsorption through Mean-Field Models
Capturing the Coverage Dependence of Aromatics’ Adsorption through Mean-Field Models Open
To capture the dominant interactions (surface-mediated and through-space) in catalytic hydrodeoxygenation systems, coverage-dependent mean-field models of aromatic adsorption are developed on Pt(111) and Ru(0001). We derive three key insig…
View article: Determining Catalytically Relevant Surfaces through Coverage-Dependent Lattice Gas Models: Carbon Adsorption on Fe(100)
Determining Catalytically Relevant Surfaces through Coverage-Dependent Lattice Gas Models: Carbon Adsorption on Fe(100) Open
Here, we have quantified the C–C lateral interactions on Fe(100) using a density functional theory (DFT)-parameterized lattice gas cluster expansion (LG CE) model trained using 265 unique configurations spanning a C coverage from 0 to 1 mo…
View article: Elucidating the Effect of Ion Exchange Protocol on the Copper Exchange Efficacy, Copper Siting, and SCR Activity in Cu‐SSZ‐13
Elucidating the Effect of Ion Exchange Protocol on the Copper Exchange Efficacy, Copper Siting, and SCR Activity in Cu‐SSZ‐13 Open
The front cover artwork is provided by Professor Jean‐Sabin McEwen at Washington State University. The image shows how ion exchanges prepared with different copper precursors influence how the copper ultimately sites relative to the zeolit…
View article: Front Cover: Elucidating the Effect of Ion Exchange Protocol on the Copper Exchange Efficacy, Copper Siting, and SCR activity in Cu‐SSZ‐13 (ChemPhysChem 13/2023)
Front Cover: Elucidating the Effect of Ion Exchange Protocol on the Copper Exchange Efficacy, Copper Siting, and SCR activity in Cu‐SSZ‐13 (ChemPhysChem 13/2023) Open
The Front Cover shows how the copper species / protocol used in the exchange process impacts where the copper ultimately resides in the extra-framework zeolite void. This work shows that how copper is exchanged into the zeolite has signifi…
View article: Elucidating the Effect of Ion Exchange Protocol on the Copper Exchange Efficacy, Copper Siting, and SCR activity in Cu‐SSZ‐13
Elucidating the Effect of Ion Exchange Protocol on the Copper Exchange Efficacy, Copper Siting, and SCR activity in Cu‐SSZ‐13 Open
The influence of the copper ion exchange protocol on SCR activity of SSZ‐13 is quantified. Using the same parent SSZ‐13 zeolite, four exchange protocols are used to assess how exchange protocol impacts metal uptake and SCR activity. Large …
View article: Rate Expressions in Mean Field Microkinetic Models Incorporating Multiple Types of Active Sites
Rate Expressions in Mean Field Microkinetic Models Incorporating Multiple Types of Active Sites Open
It is well known that heterogenous catalysts exhibit a distribution of sites/structures, some more active than others but more than one often being important to the underlying reaction mechanism(s). The inclusion of this reality in mean fi…
View article: Dynamic observation of electro-assisted Fe oxidation by Operando Atom Probe
Dynamic observation of electro-assisted Fe oxidation by Operando Atom Probe Open
Heterogeneous catalysis is of the pillar of chemical industry, playing a key role in the optimization of chemical processes and their conversion towards “green chemistry”. Physics governing the surface chemical reactions involved in hetero…
View article: Elucidating CO Oxidation Pathways on Rh Atoms and Clusters on the “29” Cu<sub>2</sub>O/Cu(111) Surface
Elucidating CO Oxidation Pathways on Rh Atoms and Clusters on the “29” Cu<sub>2</sub>O/Cu(111) Surface Open
We report single-atom catalysts have attracted a great deal of attention due to their distinct reactivity and potential for cost savings. However, despite the wealth of literature in recent years, identifying the exact nature of the active…
View article: Novel Amorphous Carbons for the Adsorption of Phosphate: Part I. Elucidation of Chemical Structure of N-Metal-Doped Chars
Novel Amorphous Carbons for the Adsorption of Phosphate: Part I. Elucidation of Chemical Structure of N-Metal-Doped Chars Open
Due to phosphate's necessity in agriculture and its danger to the environment, the development of adsorbents for its removal has been the subject of intensive research activity. Although the introduction of nitrogen functionality to chars …
View article: Rate Expressions in Mean Field Microkinetic Models Incorporating Multiple Types of Active Sites
Rate Expressions in Mean Field Microkinetic Models Incorporating Multiple Types of Active Sites Open
It is well known that heterogenous catalysts exhibit a distribution of sites/structures, some more active than others but more than one often being important to the underlying reaction mechanism(s). The inclusion of this reality in mean fi…
View article: Rate Expressions in Mean Field Microkinetic Models Incorporating Multiple Types of Active Sites
Rate Expressions in Mean Field Microkinetic Models Incorporating Multiple Types of Active Sites Open
It is well known that heterogenous catalysts exhibit a distribution of sites/structures, some more active than others but more than one often being important to the underlying reaction mechanism(s). The inclusion of this reality in mean fi…
View article: Determining the Adsorption Energetics of 2,3-Butanediol on RuO2(110): Coupling First-Principles Calculations With Global Optimizers
Determining the Adsorption Energetics of 2,3-Butanediol on RuO2(110): Coupling First-Principles Calculations With Global Optimizers Open
As climate change continues to pose a threat to the Earth due to the disrupted carbon cycles and fossil fuel resources remain finite, new sources of sustainable hydrocarbons must be explored. 2,3-butanediol is a potential source to produce…
View article: Quantifying Errors in Effective Cluster Interactions of Lattice Gas Cluster Expansions
Quantifying Errors in Effective Cluster Interactions of Lattice Gas Cluster Expansions Open
The promise of lattice gas (LG) cluster expansions (CEs) is that they can describe a given system property to any level of accuracy since the orthogonal “cluster basis functions” span the complete space of available configurations. Such an…
View article: Chemisorption-Induced Formation of Biphenylene Dimer on Ag(111)
Chemisorption-Induced Formation of Biphenylene Dimer on Ag(111) Open
We report an example that demonstrates the clear interdependence between surface-supported reactions and molecular-adsorption configurations. Two biphenyl-based molecules with two and four bromine substituents, i.e., 2,2'-dibromobiphenyl (…