Thomas P. Senftle
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View article: Ampere-level co-electrosynthesis of formate from CO2 reduction paired with formaldehyde dehydrogenation reactions
Ampere-level co-electrosynthesis of formate from CO2 reduction paired with formaldehyde dehydrogenation reactions Open
Current catalysts face challenges with low formate selectivity at high current densities during the CO2 electroreduction. Here, we showcase a versatile strategy to enhance the formate production on p-block metal-based catalysts …
View article: In silico machine learning–enabled detection of polycyclic aromatic hydrocarbons from contaminated soil
In silico machine learning–enabled detection of polycyclic aromatic hydrocarbons from contaminated soil Open
The detection and identification of polycyclic aromatic hydrocarbons (PAHs) and their modified derivatives in contaminated soil is challenging due to the chemical and microbial complexity of soil organic matter. To address these challenges…
View article: Challenges in photocatalysis using covalent organic frameworks
Challenges in photocatalysis using covalent organic frameworks Open
Photocatalysis is an attractive, energy-efficient technology for organic transformations, polymer synthesis, and degradation of environmental pollutants. There is a need for new photocatalysts stable in different media and that can be tail…
View article: Directing CO2 electroreduction pathways for selective C2 product formation using single-site doped copper catalysts
Directing CO2 electroreduction pathways for selective C2 product formation using single-site doped copper catalysts Open
View article: Intermetallic Ni<sub>3</sub>Ga<sub>1</sub> Catalyst for Efficient Ammonia Reforming of Light Alkane
Intermetallic Ni<sub>3</sub>Ga<sub>1</sub> Catalyst for Efficient Ammonia Reforming of Light Alkane Open
Ammonia reforming of light alkane is conventionally employed for HCN production where coproduct H2 is burned for heating owing to the high reaction temperature (1200 °C) of such a highly endothermic process. Here, we show that a…
View article: Operator-Induced Structural Variable Selection for Identifying Materials Genes
Operator-Induced Structural Variable Selection for Identifying Materials Genes Open
In the emerging field of materials informatics, a fundamental task is to identify physicochemically meaningful descriptors, or materials genes, which are engineered from primary features and a set of elementary algebraic operators through …
View article: Operator-Induced Structural Variable Selection for Identifying Materials Genes
Operator-Induced Structural Variable Selection for Identifying Materials Genes Open
In the emerging field of materials informatics, a fundamental task is to identify physicochemically meaningful descriptors, or materials genes, which are engineered from primary features and a set of elementary algebraic operators through …
View article: Stabilizing Co <sub>2</sub> C with H <sub>2</sub> O and K promoter for CO <sub>2</sub> hydrogenation to C <sub>2+</sub> hydrocarbons
Stabilizing Co <sub>2</sub> C with H <sub>2</sub> O and K promoter for CO <sub>2</sub> hydrogenation to C <sub>2+</sub> hydrocarbons Open
The decomposition of cobalt carbide (Co 2 C) to metallic cobalt in CO 2 hydrogenation results in a notable drop in the selectivity of valued C 2+ products, and the stabilization of Co 2 C remains a grand challenge. Here, we report an in si…
View article: Three-dimensional covalent organic frameworks with pto and mhq-z topologies based on Tri- and tetratopic linkers
Three-dimensional covalent organic frameworks with pto and mhq-z topologies based on Tri- and tetratopic linkers Open
View article: How structural and vibrational features affect optoelectronic properties of non-stoichiometric quantum dots: computational insights
How structural and vibrational features affect optoelectronic properties of non-stoichiometric quantum dots: computational insights Open
Ab initio molecular dynamics calculations on non-stoichiometric QDs reveal that dynamic Se atoms influences optical modes and HOMO fluctuations to the greatest extent, thereby weaking photoluminescence in Se-rich QDs compared to Cd-rich QD…
View article: PdCu Electrocatalysts for Selective Nitrate and Nitrite Reduction to Nitrogen
PdCu Electrocatalysts for Selective Nitrate and Nitrite Reduction to Nitrogen Open
Electrocatalytic conversion of nitrate in waste can enable efficient waste remediation (NO3- to N2) or waste valorization (NO3- to NH4+) depending on the selectiv…
View article: Surface Ligands Dictate the Mechanical Properties of Inorganic Nanomaterials
Surface Ligands Dictate the Mechanical Properties of Inorganic Nanomaterials Open
The ability for organic surface chemistry to influence the properties of inorganic nanomaterials is appreciated in some instances but is poorly understood in terms of mechanical behavior. Here we demonstrate that the global mechanical stre…
View article: PdCu Electrocatalysts for Selective Nitrate and Nitrite Reduction to Nitrogen
PdCu Electrocatalysts for Selective Nitrate and Nitrite Reduction to Nitrogen Open
Electrocatalytic conversion of nitrate in waste can enable efficient waste remediation (NO3- to N3) or waste valorization (NO3- to NH4+) depending on the selectivity of the catalyst. Palladium and copper electrocatalysts typically exhibit …
View article: PdCu Electrocatalysts for Selective and Stable Nitrate Reduction to Nitrogen
PdCu Electrocatalysts for Selective and Stable Nitrate Reduction to Nitrogen Open
Electrocatalytic conversion of nitrate in waste can enable efficient waste remediation (NO3- to N3) or waste valorization (NO3- to NH4+) depending on the selectivity of the catalyst. Palladium and copper electrocatalysts typically exhibit …
View article: A rapid feature selection method for catalyst design: Iterative Bayesian additive regression trees (iBART)
A rapid feature selection method for catalyst design: Iterative Bayesian additive regression trees (iBART) Open
Feature selection (FS) methods often are used to develop data-driven descriptors (i.e., features) for rapidly predicting the functional properties of a physical or chemical system based on its composition and structure. FS algorithms ident…
View article: Dynamic structural evolution of iron catalysts involving competitive oxidation and carburization during CO <sub>2</sub> hydrogenation
Dynamic structural evolution of iron catalysts involving competitive oxidation and carburization during CO <sub>2</sub> hydrogenation Open
Identifying the dynamic structure of heterogeneous catalysts is crucial for the rational design of new ones. In this contribution, the structural evolution of Fe(0) catalysts during CO 2 hydrogenation to hydrocarbons has been investigated …
View article: Nature of electronic excitations in small non-stoichiometric quantum dots
Nature of electronic excitations in small non-stoichiometric quantum dots Open
Low-energy electronic excitations in non-stoichiometric quantum dots (QDs) have a unique charge transfer (CT) character: surface-to-core in anion-rich and core-to-surface in cation-rich QDs.
View article: Operator-induced structural variable selection for identifying materials genes
Operator-induced structural variable selection for identifying materials genes Open
In the emerging field of materials informatics, a fundamental task is to identify physicochemically meaningful descriptors, or materials genes, which are engineered from primary features and a set of elementary algebraic operators through …
View article: Operator-induced structural variable selection with applications to materials genomes
Operator-induced structural variable selection with applications to materials genomes Open
We propose a new method for variable selection with operator-induced structure (OIS), in which the predictors are engineered from a limited number of primary variables and a set of elementary algebraic operators through compositions. Stand…
View article: Modeling phase formation on catalyst surfaces: Coke formation and suppression in hydrocarbon environments
Modeling phase formation on catalyst surfaces: Coke formation and suppression in hydrocarbon environments Open
We develop a simulation toolset employing density functional theory (DFT) in conjunction with grand canonical Monte Carlo (GCMC) to study coke formation on Fe-based catalysts during propane dehydrogenation (PDH). As expected, pure Fe surfa…
View article: Porphyrin-based donor–acceptor COFs as efficient and reusable photocatalysts for PET-RAFT polymerization under broad spectrum excitation
Porphyrin-based donor–acceptor COFs as efficient and reusable photocatalysts for PET-RAFT polymerization under broad spectrum excitation Open
Porphyrin-based donor–acceptor COFs are effective heterogeneous photocatalysts for photoinduced electron transfer-reversible addition–fragmentation chain transfer (PET-RAFT), including for aqueous polymerizations and under red-light excita…
View article: Direct and continuous generation of pure acetic acid solutions via electrocatalytic carbon monoxide reduction
Direct and continuous generation of pure acetic acid solutions via electrocatalytic carbon monoxide reduction Open
Significance Using electricity to reduce CO 2 or CO back into valuable liquid fuels can revolutionize the way we produce chemicals/fuels. However, there are two types of impurity challenges involved: Different liquid products were typicall…
View article: Efficient photocatalytic PFOA degradation over boron nitride
Efficient photocatalytic PFOA degradation over boron nitride Open
Concern\nover water contamination by per/polyfluoroalkyl substances\n(PFAS) has highlighted the lack of effective treatment approaches.\nPhotocatalysis offers advantages of using ambient conditions for reaction,\nair as the oxidant, and li…
View article: Using statistical learning to predict interactions between single metal atoms and modified MgO(100) supports
Using statistical learning to predict interactions between single metal atoms and modified MgO(100) supports Open
Metal/oxide interactions mediated by charge transfer influence reactivity and stability in numerous heterogeneous catalysts. In this work, we use density functional theory (DFT) and statistical learning (SL) to derive models for predicting…
View article: Novel Solar Cell Materials: Insights from First-Principles
Novel Solar Cell Materials: Insights from First-Principles Open
Although silicon solar cells currently dominate the market share for photovoltaic (PV) devices, it is important to explore other materials and device configurations that could be cheaper and more environmentally friendly to produce, as wel…
View article: The Role of Surface-Bound Dihydropyridine Analogues in Pyridine-Catalyzed CO<sub>2</sub> Reduction over Semiconductor Photoelectrodes
The Role of Surface-Bound Dihydropyridine Analogues in Pyridine-Catalyzed CO<sub>2</sub> Reduction over Semiconductor Photoelectrodes Open
We propose a general reaction mechanism for the pyridine (Py)-catalyzed reduction of CO2 over GaP(111), CdTe(111), and CuInS2(112) photoelectrode surfaces. This mechanism proceeds via formation of a surface-bound dihy…
View article: The ReaxFF reactive force-field: development, applications and future directions
The ReaxFF reactive force-field: development, applications and future directions Open
The reactive force-field (ReaxFF) interatomic potential is a powerful computational tool for exploring, developing and optimizing material properties. Methods based on the principles of quantum mechanics (QM), while offering valuable theor…
View article: Charge Transfer Stabilization of Late Transition Metal Oxide Nanoparticles on a Layered Niobate Support
Charge Transfer Stabilization of Late Transition Metal Oxide Nanoparticles on a Layered Niobate Support Open
Interfacial interactions between late transition metal/metal oxide nanoparticles and oxide supports impact catalytic activity and stability. Here, we report the use of isothermal titration calorimetry (ITC), electron microscopy and density…