About

Professor Philippe Sautet studied at École Polytechnique in Paris and earned his doctorate in Theoretical Chemistry at Orsay University (Paris XI) in 1989. He initially worked at CNRS at the Institute of Research on Catalysis in Lyon, where he led a group focused on applying theoretical chemistry to heterogeneous catalysis. His career includes a sabbatical at Berkeley University and serving as the director of the laboratory of Chemistry at the ENS of Lyon for eight years, followed by his role as director of the Institut de Chimie de Lyon from 2007 to 2015. Currently, he is a Professor at UCLA, affiliated with the Department of Chemical and Biomolecular Engineering and the Department of Chemistry and Biochemistry. His research interests center on the electronic structure at the interface between solid surfaces and molecules, modeling elementary steps of heterogeneous catalysis, and the atomic-scale simulation of surfaces, which has garnered international recognition. He has published over 300 scientific papers, delivered more than 100 invited lectures, and holds an H-index of 61. His contributions have been recognized with numerous awards, including the silver medal of CNRS, the Paul Pascal Prize, and the Pierre Süe Grand Prize, and he was elected to the French Academy of Sciences in 2010. He has been honored as Chevalier de l'Ordre National du Mérite and Chevalier de l’ordre des palmes académiques for his research and teaching efforts. Additionally, he serves as an associate editor of ACS Catalysis.

Research topics

• Chemistry
• Materials science
• Nanotechnology
• Physical chemistry
• Organic chemistry
• Chemical engineering
• Inorganic chemistry
• Computational chemistry
• Physics
• Thermodynamics
• Combinatorial chemistry

Selected publications

• Time-dependent surface polarization breaks static scaling relationship for selective acetylene hydrogenation

  Nature Chemistry · 2026-04-13

  article
  PublisherDOI

• Author response for "On the Mechanism of Reactive Sorption of H<sub>2</sub>S on CuO (111) and (111) Surfaces: a First-Principles Study"

  2025-10-01

  peer-reviewSenior author
  PublisherDOI

• High‐Performance Cu ₆ Sn ₅ Alloy Electrocatalysts for Formaldehyde Oxidative Dehydrogenation and Bipolar Hydrogen Production

  Angewandte Chemie · 2025-05-06 · 5 citations

  article

  Abstract Aldehyde‐assisted water electrolysis offers an attractive pathway for energy‐saving bipolar hydrogen production with combined faradaic efficiency (FE) of 200% while converting formaldehyde into value‐added formate. Herein we report the design and synthesis of noble metal‐free Cu 6 Sn 5 alloy as a highly effective electrocatalyst for formaldehyde electro‐oxidative dehydrogenation, demonstrating a geometric current density of 915 ± 46 mA cm −2 at 0.4 V versus reversible hydrogen electrode, outperforming many noble metal electrocatalysts reported previously. The formaldehyde‐assisted water electrolyzer delivers 100 mA cm −2 at a low cell voltage of 0.124 V, and a current density of 486 ± 20 mA cm −2 at a cell voltage of 0.6 V without any iR compensation and exhibits nearly 200% faradaic efficiency for bipolar hydrogen production at 100 mA cm −2 in 88 h long‐term operation. Density functional theory calculations further confirm the notably lowered barriers for dehydrogenation and Tafel steps on the Cu₆Sn₅ surface compared to Cu, underscoring its potential as a highly active catalyst.

  PublisherDOI

• Modular Global Optimization using Molecular Graphs : A Case Study of ZnO/Cu Surface for Methanol Synthesis Reaction

  ChemRxiv · 2025-06-05

  preprintOpen accessSenior author

  Heterogeneous and electrocatalysts play a crucial role in enabling various industrial chemical transformations, with quantum chemistry calculations serving as a fundamental tool for investigating their atomic-scale properties. Advances in computational power have facilitated the study of increasingly complex catalytic systems, particularly metal-metal oxide interfaces under realistic reaction conditions. However, these studies remain inherently constrained by approximations in computational models, which often fail to fully capture the intricacies of catalytic phenomena. Additionally, the configurational space associated with such systems is too large to be systematically explored using chemical intuition alone. To address these challenges, we introduce GG, a modular graph-based Python package. This approach enables the systematic exploration of configurational space on common catalytic surfaces using molecular graph representations, allowing for efficient scaling to larger systems. We demonstrate the capabilities of GG through a case study for the ZnOxHy/Cu system to gain insights into the active site for methanol synthesis under reaction conditions. The proposed strategy is broadly applicable and can be extended to a wide range of complex atomic systems.

  PublisherOA PDFDOI

• High‐Performance Cu ₆ Sn ₅ Alloy Electrocatalysts for Formaldehyde Oxidative Dehydrogenation and Bipolar Hydrogen Production

  Angewandte Chemie International Edition · 2025-05-06 · 25 citations

  article

  Abstract Aldehyde‐assisted water electrolysis offers an attractive pathway for energy‐saving bipolar hydrogen production with combined faradaic efficiency (FE) of 200% while converting formaldehyde into value‐added formate. Herein we report the design and synthesis of noble metal‐free Cu 6 Sn 5 alloy as a highly effective electrocatalyst for formaldehyde electro‐oxidative dehydrogenation, demonstrating a geometric current density of 915 ± 46 mA cm −2 at 0.4 V versus reversible hydrogen electrode, outperforming many noble metal electrocatalysts reported previously. The formaldehyde‐assisted water electrolyzer delivers 100 mA cm −2 at a low cell voltage of 0.124 V, and a current density of 486 ± 20 mA cm −2 at a cell voltage of 0.6 V without any iR compensation and exhibits nearly 200% faradaic efficiency for bipolar hydrogen production at 100 mA cm −2 in 88 h long‐term operation. Density functional theory calculations further confirm the notably lowered barriers for dehydrogenation and Tafel steps on the Cu₆Sn₅ surface compared to Cu, underscoring its potential as a highly active catalyst.

  PublisherDOI

• Time-dependent Surface Polarization Breaks Static Scaling Relationship for Selective Acetylene Hydrogenation

  Research Square · 2025-06-23

  preprintOpen access
  PublisherOA PDFDOI

• Formation of Solid Electrolyte Interphase from the Decomposition of Ethylene Carbonate on Aluminum-Doped Silicon - A DFT Analysis

  ACS Applied Energy Materials · 2025-06-13

  articleSenior authorCorresponding

  Lithium-ion batteries have become indispensable in modern energy storage, with applications ranging from portable electronics to electric vehicles. Enhancing their performance is a critical area of research. In this study, the impact of surface aluminum doping in silicon electrodes on the formation of the solid electrolyte interphase (SEI) during the early stages of battery cycling is investigated. The reduction mechanism of ethylene carbonate, a key SEI precursor, is studied using density functional theory calculations including the influence of potential and modeling the solvent as a continuum. Energy diagrams, both with and without hybrid solvation effects, indicate that the presence of aluminum promotes thermodynamically favorable SEI formation and adsorption on silicon surfaces. Moreover, the presence of aluminum maintains the favorable kinetic characteristics observed in the undoped system. These effects could have important consequences in reducing unstable SEI growth by volumetric expansion during lithiation-delithiation cycles, potentially improving battery performance.

  PublisherDOI

• Mechanisms of Plasma Thermal Atomic Layer Etching: Elucidating Nickel Nitride Etching Pathways

  ECS Meeting Abstracts · 2025-11-24

  articleSenior author

  Today, electronic devices are evolving to be smaller and more compact, leading to more components per circuit. This directly follows Moore’s law, where the demand for transistors is predicted to double every two years. However, the transistor size has hit a necessary minimum, to keep their performance standards. Current efforts have shifted to making thinner and higher performing materials. Metals such as Ni offer an additional layer of complexity by their magnetism, notably for applications in the fields of spintronics and magnetic memory devices [1]. Atomic Layer Etching (ALE) emerges as a technique that offers high selectivity and atomic-layer precision to produce thinner materials for applications such as extreme ultraviolet photolithography masks or nanoscale interconnect metals [2]. The material of choice for the surface needs to be chemically inert and not able to be etched without a modifier. There are two steps to this process: modifying the intended surface with a plasma, and etching the modified surface with an etchant during a thermally induced process. It is important that the second step only removes the modified layer. In this work, a plasma modified nickel nitride surface is selected as the model to be etched with formic acid. While there is both experimental and computational work on the modification step, the second step of etching is currently completely unknown in terms of its chemical mechanism. Here, a computational investigation of this chemical step elucidates the exact role of the etchant molecule in forming surface complexes, as well as the different binding and removal mechanisms. Two etching models and their complete mechanistic pathways are presented. Both models form Ni x HCOO 2x (NH3) y type of products (x=1,2,3, y=0,1,2). The first is a periodic corresponding to a planar surface, where Ni atoms are sporadically removed in groups by the formic acid, leaving islands of atoms still on the surface. The second is a progressive line etching model corresponding to a stepped surface, where the presence of a kink site allows for the lowest coordination Ni to be removed in a sequential order. We show that formic acid, adsorbed onto the surface in the form of formate, plays an essential role in etching the Ni atoms. The binding and subsequent dehydrogenation of formic acid to the surface is thermodynamically favorable until a coverage of 2/9 ML. This leaves the hydrogen atoms to adsorb onto the N modifier, eventually forming ammonia. As a first step, the surface is saturated with formate molecules, initially not interacting with each other and sitting on separate atoms. Once saturation is reached, a pair of formate molecules rearrange to interact with the same Ni atom, which then lifts from the surface. This forms a Ni surface complex, defined as a Ni atom coordinated with two formate ligands and weakly bound to the rest of the Ni surface. Finally, a gas phase monomer NiHCOO 2 is formed. Such monomers are likely precursors of dimeric and trimeric complexes that can be obtained by further combining NiHCOO 2 monomers and ammonia desorbing from the surface. The result is a pristine Ni surface, saturated once again with formate, where only the thin modified nickel nitride layer was etched from the initial model. The etching process stops because the formation of the complex requires the co-production of H 2 , which in the absence of N modifier atoms leads to an endergonic process. References: [1] Philipsen, V., et al. Proc. SPIE, 10143, 1014310. (2017). [2] Kanarik, K. J., et al. J. Vac. Sci. Technol. A., 33(2). (2015).

  PublisherDOI

• Role of Surface Hydroxyls in Atomic-Scale Copper Restructuring during CO Electroreduction

  Journal of the American Chemical Society · 2025-11-24 · 10 citations

  articleOpen access

  The nanoscale structure of electrocatalyst surfaces governs the selectivity and kinetics of reactions including CO(2) electroreduction (CO(2)R). Yet, their evolution under reaction conditions remains elusive, and the roles of surface hydroxyls (OHad) and the interfacial microenvironment in surface restructuring are poorly understood. Combining electrochemical atomic force microscopy, Raman spectroscopy, and grand canonical modeling, we reveal that OHad acts synergistically with COad to restructure copper (Cu) electrocatalysts during COR. Mixed OHad/COad coverage promotes lifting of surface atoms into metastable states, generating Cu adatoms and nanoclusters at mild cathodic potentials, which aggregate or dissolve at more negative potentials. This restructuring into low-coordinated Cu sites is accompanied by disordering of the interfacial water network. Nanocluster stability depends critically on CO partial pressure, while hydroxyls remain kinetically trapped on the roughened Cu surface. These findings underscore the importance of surface kinetics and interfacial microenvironments in atomic-scale surface restructuring, urging a reassessment of catalytic surface states under realistic conditions.

  PublisherDOI

• Mechanistic Insights into the Selectivity of Catalytic CO ₂ Hydrogenation to High-Value Chemicals over Fe–Co Bimetallic Catalysts

  The Journal of Physical Chemistry C · 2025-11-10 · 2 citations

  articleSenior authorCorresponding

  Carbon dioxide hydrogenation has captured significant attention as a key reaction in CO2 valorization. This reaction has proved valuable as it is considered as both a mitigating solution to harmful greenhouse gas emissions and a production method of high-value chemicals and fuels. Due to the thermal stability of CO2, an intermediate C1 building block is required to initiate the formation of valuable C2+ hydrocarbon products. As such, considerable previous research has sought to identify possible precursor-mediated pathways for the formation of C2+ products, revealing two as the most prominent: (1) methanol-synthesis route, where methanol is the C1 precursor, and (2) Fischer–Tropsch synthesis (FTS) route, which utilizes CO as the C1 precursor. For the FTS route, Fe and Co catalysts have proven to be the most promising. However, the wide range of products formed with such catalysts imposes a challenge on understanding the underlying mechanism of FTS, and thus selectivity control limitations. Here, we explore the active surface of an Fe–Co bimetallic catalyst under experimentally optimized reaction conditions using a theoretical approach. We model the catalyst in CO2 hydrogenation conditions as Co doped χ-Fe5C2 carbide. We show that the mechanism initiated by the C–O bond cleavage in CO2 is preferred and we identify two main chain-lengthening schemes involving carbon coupling of: (1) CHx* species, and (2) active oxygen-containing species (HCO*). The energetic span approximation shows that both schemes are comparatively active for CO2–FTS under the experimental conditions, however, we establish that through the CHx* species coupling route, more undesired side reactions producing light products, such as methane and methanol, arise. In contrast, the active oxygen-containing intermediate route (via HCO*) shows a more direct pathway to desired C2+ and C5+ products (including higher alcohols) with minimal undesired side reactions.

  PublisherDOI

Recent grants

• Understanding the restructuring of model metal catalysts in reactant gases

  NSF · $320k · 2018–2022

• Modeling electrocatalysts in operating conditions: Surface restructuring and catalytic activity

  NSF · $502k · 2021–2025

• NSF-DFG Echem: CAS: Electrochemical Pyrrolidone Synthesis: An Integrated Experimental and Theoretical Investigation of the Electrochemical Amination of Levulinic Acid (ElectroPyr)

  NSF · $355k · 2022–2025

Frequent coauthors

• Françoise Delbecq

  1218 shared

• David Loffreda

  Laboratoire de Chimie

  663 shared

• Carine Michel

  Université Claude Bernard Lyon 1

  500 shared

• Guylène Costentin

  Laboratoire de Réactivité de Surface

  266 shared

• Christophe Copéret

  263 shared

• Michel Che

  Sorbonne Université

  242 shared

• Céline Chizallet

  IFP Énergies nouvelles

  232 shared

• Stephan N. Steinmann

  Université Claude Bernard Lyon 1

  231 shared

Awards & honors

• Silver medal of the CNRS (2007)
• Paul Pascal Prize of the French Academy of Science (2008)
• Pierre Süe Grand Prize of the French Chemical Society (2012)
• Member of the French Academy of Sciences (2010)
• Chevalier de l'Ordre National du Mérite