(2hk) Enabling Green Chemist By Atomic-Scale Catalysts Design - Fundamental Insight into Biomass Upgrading

My research revolves around the theoretical study of chemical interactions. I develop new methods based on fundamental insights into the properties governing the interplay between interacting compounds,and apply these to catalysis, corrosion and general chemistry. My research interest stem from a broad curiosity about the chemistry that builds up our world, but also from the ambition to tackle grand challenges in chemical modeling as well as in our society, including the transition towards a sustainable future. Likewise, my teaching interest reflect my fascination about the fundamental aspects of chemistry

The presentation outlines a research program for developing and utilizing chemical modeling tools for identifying processing enabling the upgrade of biomass to platform chemicals and fuels. Central to the program is the fundamental understanding of chemical interactions of biomolecules.

RESEARCH

I strive to establish a research group that focuses on enhancing the physical understanding of molecular interactions at surface by a combination of quantum mechanical methods, theory development, and artificial intelligence. The methods we develop in the group will guide in the search for new and improved catalytic processes for the conversion of biomass to liquid vehicle and aviation fuel, as well as commodity chemicals. In particular, my group will focus on the valorization of lignin and the electrification of biomass refining.

Research Interests

• Atomistic modeling
• Catalysis design
• Electrochemistry
• Biomass upgrading
• Methane conversion
• CO₂ capture and utilization
• Nitrate recycling
• Chemical interaction theory
• Machine-learning
• Multi-physics modeling

Research policy
The scientific ideology I represent takes its motivation from a profound curiosity about the world we live in, mixed with a pragmatic engineering approach for problem solving. I believe strongly in the traditional scientific methodologies and values encompassing, e.g., the careful knowledge-driven hypothesis testing, and the honoring of the reproducibility principle. Similarly, important guidelines are open science, sustainability, and equality.

In line with the above, and over the last years, I have been in the process of building a research platform based on fundamental understanding for a greener chemistry. In my research program, I strive to keep one foot in theory and methods development, another in applications. In both cases I push for bold visions in order to address the grand challenges in science and in our society. Translated into research objectives, I aim to contribute to the sustainable future by working towards closing the carbon cycle, reducing waste, as well as by harvesting and storing director indirect solar energy. This is aided by efforts in methods/theory development. Here focus lies on understanding the very details of chemical interactions in order to rationalize and predict chemical behavior. One of the main goals is to bridge the size gap in materials modelling, allowing for the study of real, complex surfaces ultimately allowing for the inverse design of materials with tailored properties, e.g.,the optimal catalytic activity.

Research Highlights
Notable highlights from my career include the development of methods in characterization of local surface reactivity; the development of methods for describing electrochemical barriers and the structure and composition of electrochemical interfaces at the nanolevel as a function of potential, pH and local concentrations; the rational design of nanostructured catalysts; and the study of copper corrosion in deep groundwater.

Scientific references
My publications can be found via my Google Scholar page. Below follow a selection of publications:

I) Modeling potential-dependent electrochemical activation barriers: revisiting the alkaline hydrogen evolution reaction
J Li, JH Stenlid, T Ludwig, PS Lamoureux, F Abild-Pedersen, The Journal of the American Chemical Society 143, 19341, 2021

II) The Role of Roughening to Enhance Selectivity to C₂₊ Products during CO₂ Electroreduction on Copper
JA Gauthier, JH Stenlid, F Abild-Pedersen, M Head-Gordon, AT Bell, ACS Energy Letters 6, 3252, 2021

III) Properties of Interfaces Between Copper and Copper Sulphide/Oxide Films
JH Stenlid, EC dos Santos, AJ Johansson, LGM Pettersson, Corrosion Science 183, 109313, 2021

IV) The Electrochemical Interface During Corrosion of Copper in Anoxic Sulfde-Containing Groundwater –a Computational Study
JH Stenlid*, EC dos Santos, A Bagger, AJ Johansson, J Rossmeisl, LGM Pettersson, The Journal of Physical Chemistry C, 124, 469-481, 2020

V) The Local Electron Attachment Energy and the Electrostatic Potential as Descriptors of Surface-Adsorbate Interactions
JH Stenlid*, AJ Johansson, T Brinck, Physical Chemistry ChemicalPhysics, 21, 17001-17009, 2019

VI) Nanoscale Spatial Distribution of Supported Nanoparticles Controls Activity and Stability in Powder Catalysts
A Holm, AD Goodman, JH Stenlid, A Aitbekova, R Zelaya, BT Diroll, ACJ ohnston-Peck, K-C Kao, CW Frank, LGM Pettersson, M Cargnello, Journal of the American Chemical Society, 142, 14481-14494, 2020

VII) The Molecular Surface Property Approach: A Guide to Chemical Interactions in Chemistry, Medicine, and Material Science
T Brinck, JH Stenlid*, Advanced Theory and Simulations, 2, 1800149,2019

VIII) σ-Holes and σ-Lumps Direct the Lewis Basic and Acidic Interactions of Noble Metal Nanoparticles: Introducing Regium Bonds
JH Stenlid, AJ Johansson, T Brinck, Physical Chemistry Chemical Physics, 20, 2676-2692, 2018

IX) Extending the σ-Hole Concept to Metals: An Electrostatic Interpretation of the Effects of Nanostructure in Gold and Platinum Catalysis
JH Stenlid, T Brinck, Journal of the American Chemical Society, 139,11012-11015, 2017

X) Local Electron Attachment Energy and Its Use for Predicting Nucleophilic Reactions and Halogen Bonding
T Brinck, P Carlqvist, JH Stenlid, The Journal of Physical Chemistry A,120, 10023-10032, 2016

TEACHING

Teaching Interests

• Physical Chemistry
• Chemical Engineering
• Quantum Chemistry
• Chemical Modeling
• Sustainable and Green Chemistry

The above are the fields in which I have teaching experience and expertise, closely reflecting my research interests.

Teaching Refection

Taking from my own experience as student and teacher, the keys to a successful transmission of knowledge are i) preparation, ii) motivation,and iii) repetition. I believe that from the perspective of a teacher, this encompasses being up to date in terms of the topic to be taught, but also in the fields of didactic and pedagogy. In the end of the day, and in particular at the university level, the student bears responsibility for his/her own learning. The teacher is responsible for facilitating the learning process, helping the student obtaining the tools necessary to absorb the new knowledge, and creating a healthy learning environment. This includes preparing materials, explaining and repeating new concepts using a multitude of different methods, and establishing efficient feedback loops to monitor both the students’ knowledge but also the performance of the teacher and his/her methods.