Yang Group @ Cornell

Isotope Effects for Water at Pt(111) Computed with Nuclear−Electronic Orbital Theory Hydrogen/deuterium (H/D) substitution at electrochemical interfaces can provide insights into fundamental electrochemical processes. Periodic nuclear–electronic orbital density functional theory (NEO-DFT), which treats specified nuclei quantum mechanically on the same level as the electrons, enables such H/D isotope effects to be investigated computationally. Herein, periodic NEO-DFT is applied to OH–/OD– adsorption, H/D adsorption, and H2O/D2O monolayers at a Pt(111) surface. These calculations inherently include anharmonic zero-point energy and nuclear delocalization of hydrogen and deuterium. Thus, they capture structural differences between H/D isotopologues, guide interpretation of experimental cyclic voltammograms, identify favored adsorption sites, and characterize differences in H2O/D2O hydrogen-bonding interactions. Periodic NEO-DFT maintains the favorable computational scaling of conventional DFT, predicts geometric isotope effects, and can be combined with techniques to model an applied potential. Thus, periodic NEO-DFT represents a promising tool for probing the structures of electrochemical interfaces, interpreting experimental isotope studies, and elucidating electrocatalytic mechanisms.

Check out our new paper in Journal of Physical Chemistry Letters in collaboration with Prof. Hammes-Schiffer (Princeton)! We show the applicability of NEO-DFT methods for studying isotopic substitution at electrochemical interfaces.

pubs.acs.org/doi/abs/10.1...

We had fun these past few days at the 2025 MRS Fall Meeting! Prof. Yao Yang, Dr. Sungin Kim, Zora, and Wenqi gave talks, and we had many insightful conversations throughout the conference. Definitely a great learning experience. Huge congrats to everyone who presented! 👏🥳

Our group is attending the Materials Research Society (MRS) Fall Meeting in Boston! 🏙️ Please check below the time and place for our oral presentations. We are looking forward to seeing you there!

Welcome our new PhD students Jingzhi Hu, Haichuan Zhang and Adam Silvernail! Their research will include single crystals electrochemistry, STEM, operando EC-TEM and DFT calculations applied to energy materials and CO2 reduction reaction. You can check our updated group photos!🍁

Big congrats to Ritwick Sinha, visiting PhD student, for the award of the Cornell Engineering OIE Graduate Mentorship Fellow! 🎉 Congratulations also to Sean McInnis, senior undergraduate, for winning the OIE Aizen Climate Research Scholars Fund! 👏🏻

Dynamic Evolution from Single-Atom Catalysts to Active Nanograins for CO2 Reduction Understanding dynamic catalyst evolution, particularly Cu-based single-atom catalysts, faces tremendous challenges of tracking rapid and nanoscale evolution and uncontrolled catalyst reoxidation durin...

Our new @jacs.acspublications.org paper is out! We demonstrate the formation of active Cu nanograins from single-atom catalysts under CO2 reduction conditions by different experimental techniques, including operando XAS and EC-TEM. @runofthephill.bsky.social
Click📰:
pubs.acs.org/doi/10.1021/...

@luolab-utah.bsky.social Thank you for this great collaboration! Ellis, Sungin and Wenqi used 4D-STEM to probe the catalyst degradation mechanism 🔬

Electrosynthesis of Agrochemicals via Alternating-Current-Driven Selective, Continuous Dehalogenation Dehalogenation is a critical transformation in chemical synthesis but remains limited by catalyst deactivation and low selectivity in industrial processes. Here, we report an alternating current (AC) ...

Check out our new @jacs.acspublications.org paper on #Electrosynthesis of Agrochemicals via #AC-Driven Selective, Continuous Dehalogenation @utahchemistry.bsky.social ! Great
@nsf-csoe.bsky.social Teamwork and collaboration with @yaoyang-cornell.bsky.social and PNNL!

pubs.acs.org/doi/full/10....

The (mis)uses of Tafel slope - Nature Catalysis Tafel slope analysis, first proposed by Julius Tafel in 1905 and supported by the Butler–Volmer equation, is widely used to elucidate electrocatalytic mechanisms and evaluate kinetics. However, some misuses still frequently occur in the literature, calling for rigorous mechanistic investigations at single-crystal electrodes and under well defined mass-transport conditions.

Our paper “The (mis)uses of Tafel slope” is now out in Nature Catalysis @natcatal.nature.com ! We hope it will serve as useful tutorial for applying reliably the Tafel slope kinetic analysis in electrocatalysis research.
www.nature.com/articles/s41...

Kicking off the semester with a nice BBQ and hiking at the Robert H. Treman State Park!🏞️ Welcome our new postdoc, Dr. Ellis Rae Kennedy (Schmidt AI Fellow), who will work on (S)TEM methods combined with big data analysis🔬 in our group. Stay tuned for new exciting research!⚡️

Our group is attending ACS Fall 2025!🧪 Please find next the schedule of our presentations. Looking forward to seeing you there! 🤝

Our work on operando electrochemical transmission electron microscopy appears on the JACS @jacs.acspublications.org cover for July 2025! The art depicts the different growth of copper depending on the temperature as studied by the operando TEM technique. Check it out!
pubs.acs.org/toc/jacsat/1...

Summer arrived in Ithaca! 🌞 The group recently enjoyed a wonderful hike at the nearby Watkins Glen State Park with its beautiful waterfalls 🌄 We also had some fun during a great music concert at Treleaven 🎶 Cornell surroundings are plenty of possibilities this time of the year!

Graduate Field Coordinator-Department of Chemistry and Chemical Biology Graduate Field Coordinator-Department of Chemistry and Chemical Biology The Opportunity The Department of Chemistry and Chemical Biology is seeking a dedicated and detail-oriented Graduate Field Coord...

Hello BlueSky 🦋 I'm the Director of Graduate Studies in Cornell Chemistry. We're hiring a new Graduate Field Coordinator to help support our graduate program. Please apply or repost if you know someone great! tinyurl.com/3znxx4bh

Happy to see our first collaboration with the Yang group come through!

Operando Heating and Cooling Electrochemical 4D-STEM Probing Nanoscale Dynamics at Solid–Liquid Interfaces Operando/in situ methods have revolutionized our fundamental understanding of molecular and structural changes at solid–liquid interfaces and enabled the vision of “watching chemistry in action”. Operando transmission electron microscopy (TEM) emerges as a powerful tool to interrogate time-resolved nanoscale dynamics, which involve local electrical fields and charge transfer kinetics distinctly different from those of their bulk counterparts. Despite early reports on electrochemical or heating liquid-cell TEM, developing operando TEM with simultaneous electrochemical and thermal control remains a formidable challenge. Here, we developed operando heating and cooling electrochemical liquid-cell scanning TEM (EC-STEM). By integrating a three-electrode electrochemical circuit and an additional two-electrode thermal circuit, we can investigate heterogeneous electrochemical kinetics across a wide temperature range of −50 to 300 °C. We used Cu electrodeposition/stripping processes as a model system to demonstrate quantitative electrochemistry from −40 to 95 °C in both transient and steady states in aqueous and organic solutions, which paves the way for investigating energy materials operating in extreme climates. Machine learning-assisted quantitative 4D-STEM structural analysis in cold liquids (−40 °C) reveals a distinct two-stage growth of nanometer-scale mossy Cu nanoislands with random orientations followed by μm-scale Cu dendrites with preferential orientations. This work benchmarked electrochemistry in the three-electrode EC-STEM and systematically investigated the temperature and pH dependence of the Pt pseudoreference electrode (RE). At room temperature, the Pt pseudo-RE shows a reliable potential of 0.8 ± 0.1 V vs the standard hydrogen electrode and remains pH-independent on the reversible hydrogen electrode scale. We anticipate that operando heating/cooling EC-STEM will become invaluable for understanding fundamental temperature-controlled nanoscale electrochemistry and advancing renewable energy technologies (e.g., catalysts and batteries) in realistic climates.

Who wants to study chemistry like watching movies? Operando electrochemical STEM offers a new opportunity! In our group's first publication, we probe the evolution of energy materials in real time at extreme temperatures🌡️
pubs.acs.org/doi/10.1021/...
@erikhthiede.bsky.social