Search Results - "Weitzner, Stephen"

Toward Engineering of Solution Microenvironments for the CO2 Reduction Reaction: Unraveling pH and Voltage Effects from a Combined Density-Functional–Continuum Theory by Weitzner, Stephen E, Akhade, Sneha A, Varley, Joel B, Wood, Brandon C, Otani, Minoru, Baker, Sarah E, Duoss, Eric B

“…Engineering the electrolyte microenvironment represents an attractive route to tuning the selectivity of electrocatalytic reactions beyond catalyst composition…”
Get full text

Predicted Fracture Tendency of Naturally Occurring Aluminum Surface Coatings under Tensile Loading by Scher, Jeremy A., Foley, Brandon, Murialdo, Maxwell, Hao, Yue, Heo, Tae Wook, Weitzner, Stephen E., Aubry, Sylvie, Kroonblawd, Matthew P.

“…Naturally occurring coatings on aluminum metal, such as its oxide or hydroxide, serve to protect the material from corrosion. Understanding the conditions…”
Get full text

Theoretical Investigation of the Adsorbate and Potential‐Induced Stability of Cu Facets During Electrochemical CO2 and CO Reduction by Yu, Henry, Govindarajan, Nitish, Weitzner, Stephen E., Serra‐Maia, Rui F., Akhade, Sneha A., Varley, Joel B.

“…The activity and product selectivity of electrocatalysts for reactions like the carbon dioxide reduction reaction (CO2RR) are intimately dependent on the…”
Get full text

Model for Humidity-Mediated Diffusion on Aluminum Surfaces and Its Role in Accelerating Atmospheric Aluminum Corrosion by Scher, Jeremy A., Weitzner, Stephen E., Hao, Yue, Heo, Tae Wook, Castonguay, Stephen T., Aubry, Sylvie, Carroll, Susan A., Kroonblawd, Matthew P.

“…Bare aluminum metal surfaces are highly reactive, which leads to the spontaneous formation of a protective oxide surface layer. Because many subsequent…”
Get full text

Beyond Thermodynamics: Assessing the Dynamical Softness of Hydrated Ions from First Principles by Weitzner, Stephen E, Pham, Tuan Anh, Orme, Christine A, Qiu, S. Roger, Wood, Brandon C

“…Ion (de)­hydration is a key rate-determining step in interfacial processes from corrosion to electrochemical energy storage. However, predicting the kinetics…”
Get full text

Cu Based Dilute Alloys for Tuning the C2+ Selectivity of Electrochemical CO2 Reduction by Crandall, Bradie S., Qi, Zhen, Foucher, Alexandre C., Weitzner, Stephen E., Akhade, Sneha A., Liu, Xin, Kashi, Ajay R., Buckley, Aya K., Ma, Sichao, Stach, Eric A., Varley, Joel B., Jiao, Feng, Biener, Juergen

“…Electrochemical CO2 reduction is a promising technology for replacing fossil fuel feedstocks in the chemical industry but further improvements in catalyst…”
Get full text

Cu Based Dilute Alloys for Tuning the C 2+ Selectivity of Electrochemical CO 2 Reduction by Crandall, Bradie S, Qi, Zhen, Foucher, Alexandre C, Weitzner, Stephen E, Akhade, Sneha A, Liu, Xin, Kashi, Ajay R, Buckley, Aya K, Ma, Sichao, Stach, Eric A, Varley, Joel B, Jiao, Feng, Biener, Juergen

“…Electrochemical CO reduction is a promising technology for replacing fossil fuel feedstocks in the chemical industry but further improvements in catalyst…”
Get full text

Chemical Modifications of Ag Catalyst Surfaces with Imidazolium Ionomers Modulate H 2 Evolution Rates during Electrochemical CO 2 Reduction by Koshy, David M, Akhade, Sneha A, Shugar, Adam, Abiose, Kabir, Shi, Jingwei, Liang, Siwei, Oakdale, James S, Weitzner, Stephen E, Varley, Joel B, Duoss, Eric B, Baker, Sarah E, Hahn, Christopher, Bao, Zhenan, Jaramillo, Thomas F

“…Bridging polymer design with catalyst surface science is a promising direction for tuning and optimizing electrochemical reactors that could impact long-term…”
Get full text

Chemical Modifications of Ag Catalyst Surfaces with Imidazolium Ionomers Modulate H2 Evolution Rates during Electrochemical CO2 Reduction by Koshy, David M, Akhade, Sneha A, Shugar, Adam, Abiose, Kabir, Shi, Jingwei, Liang, Siwei, Oakdale, James S, Weitzner, Stephen E, Varley, Joel B, Duoss, Eric B, Baker, Sarah E, Hahn, Christopher, Bao, Zhenan, Jaramillo, Thomas F

“…Bridging polymer design with catalyst surface science is a promising direction for tuning and optimizing electrochemical reactors that could impact long-term…”
Get full text

Toward Engineering of Solution Microenvironments for the CO 2 Reduction Reaction: Unraveling pH and Voltage Effects from a Combined Density-Functional-Continuum Theory by Weitzner, Stephen E, Akhade, Sneha A, Varley, Joel B, Wood, Brandon C, Otani, Minoru, Baker, Sarah E, Duoss, Eric B

“…Engineering the electrolyte microenvironment represents an attractive route to tuning the selectivity of electrocatalytic reactions beyond catalyst composition…”
Get full text

Efficient and interpretable graph network representation for angle-dependent properties applied to optical spectroscopy by Hsu, Tim, Pham, Tuan Anh, Keilbart, Nathan, Weitzner, Stephen, Chapman, James, Xiao, Penghao, Qiu, S. Roger, Chen, Xiao, Wood, Brandon C.

“…Graph neural networks are attractive for learning properties of atomic structures thanks to their intuitive graph encoding of atoms and bonds. However,…”
Get full text

Quantum–continuum simulation of underpotential deposition at electrified metal–solution interfaces by Weitzner, Stephen E., Dabo, Ismaila

“…The underpotential deposition of transition metal ions is a critical step in many electrosynthetic approaches. While underpotential deposition has been…”
Get full text

Electrolyte-Guided Design of Electroreductive CO Coupling on Copper Surfaces by Akhade, Sneha A, Jayathilake, Buddhinie S, Weitzner, Stephen E, Eshelman, Hannah V, Hamilton, Julie, Feaster, Jeremy T, Wakerley, David W, Wang, Lei, Lamaison, Sarah, Lee, Dong Un, Hahn, Christopher, Jaramillo, Thomas F, Duoss, Eric B, Baker, Sarah E, Varley, Joel B

“…Engineering the interfacial distribution of electrolytic ions can aid in modulating the electrocatalyst performance and efficiency. Using a hybrid…”
Get full text

Cu2O/CuS Nanocomposites Show Excellent Selectivity and Stability for Formate Generation via Electrochemical Reduction of Carbon Dioxide by Wang, Shanwen, Kou, Tianyi, Varley, Joel B, Akhade, Sneha A, Weitzner, Stephen E, Baker, Sarah E, Duoss, Eric B, Li, Yat

“…Formate is an important value-added chemical that can be produced via electrochemical CO2 reduction reactions (CO2RR). Cu2O-based catalysts have previously…”
Get full text

Surface Engineering of Copper Catalyst through CO Adsorbate by Yu, Henry, Weitzner, Stephen E., Varley, Joel B., Wood, Brandon C., Akhade, Sneha A.

“…The electrochemical reduction of CO2 with Cu-based catalysts depends intimately on the instantaneous local chemical environment of the catalyst–electrolyte…”
Get full text

Ab Initio Dynamics of Graphene and Graphyne Electrodes in Vacuum and in the Presence of Electrolytes by Malaspina, Thaciana, Colherinhas, Guilherme, Weitzner, Stephen E., Wood, Brandon C., Fileti, Eudes Eterno

“…Graphene and graphyne electrodes are both relevant for electrochemical energy storage applications due to their unique physical, chemical, and electronic…”
Get full text

Unraveling local structures of Salt-in-Water and Water-in-Salt electrolytes via ab initio molecular dynamics by Malaspina, Thaciana, Colherinhas, Guilherme, Weitzner, Stephen E., Wood, Brandon C., Eterno Fileti, Eudes

“…[Display omitted] •Cohesive energies of molecules decrease with concentration, weakening hydrogen bonds between water and anions.•Coordination of water with Li…”
Get full text

Theoretical Investigation of the Adsorbate and Potential‐Induced Stability of Cu Facets During Electrochemical CO 2 and CO Reduction by Yu, Henry, Govindarajan, Nitish, Weitzner, Stephen E., Serra‐Maia, Rui F., Akhade, Sneha A., Varley, Joel B.

“…The activity and product selectivity of electrocatalysts for reactions like the carbon dioxide reduction reaction (CO 2 RR) are intimately dependent on the…”
Get full text

A Hybrid Quantum–Classical Study of Ion Adsorption at the Copper Electrode by Karnes, John J., Weitzner, Stephen E., Akhade, Sneha A., Baker, Sarah E., Duoss, Eric B., Varley, Joel B.

“…We present a set of computational studies that surveys the molecular structure and thermodynamics of simple ions at the electrode–electrolyte interface. A…”
Get full text

Unraveling local structures of Salt-in-Water and Water-in-Salt electrolytes via ab initio molecular dynamics by Malaspina, Thaciana, Colherinhas, Guilherme, Weitzner, Stephen E., Wood, Brandon C., Eterno Fileti, Eudes

“…Water-in-salt electrolytes (WiSE) are attractive for electrochemical energy storage applications owing to their wide electrochemical stability windows and…”
Get full text