(4fx) From the Atom up: Materials Development for Energy Conversion and Storage

My research program aims to transform energy materials development into a digital and predictive science through a fundamental understanding from the atom up. Our team will integrate multifaceted benchtop experiments with correlative 3D microscopy, scattering spectroscopy, and computational techniques to accelerate the innovation of high-performance materials for the transition to sustainable energy.

Research Interests:

Materials innovation is the bridge to the sustainable energy technologies of tomorrow. Underpinning this innovation is a set of properties, functionalities, and technoeconomics that materials must possess for the large-scale realization of next-generation systems for energy storage and conversion. The past decade of materials research has brought a step-jump in our ability to tailor structures across multiple length scales, for instance through self-assembly or additive manufacturing. Expanding the horizon for engineering better energy materials requires, in large part, targeted command of structure-property relationships, from the atom up. My research program establishes a quantitative blueprint to design electrochemical materials with targeted structures that deliver high activity, stability, and selectivity. To accomplish this, our team will establish a correlative workflow integrating (i) multifaceted benchtop experiments, (ii) multimodal and multiscale microscopy including in situ and operando under both ambient and cryogenic conditions, and (iii) computational imaging aided by computer vision-based analysis.

While structural averaging methods over many unit cells can determine the 3D atomic structure of macromolecules, they cannot capture the unique and heterogeneous atomic-level information of physical materials such as interfaces, strain, crystalline defects, and chemical (dis)order. As a postdoctoral scholar at UCLA, I focused on 3D atomic-scale imaging of nanomaterials with electron microscopy; determined the atomic structures of medium- and high-entropy alloy (M/HEA) electrocatalysts with 19.5 pm precision; and quantitatively characterized their local lattice distortion, strain tensor, twin boundaries, dislocation cores, and chemical short-range order [1]. This work also provided, to our knowledge, the first experimental observation of correlating local chemical order with structural defects in any material. In a separate collaborative study, we also demonstrated that the experimental 3D atomic coordinates can be used as direct input without relaxation to density functional calculations to obtain more accurate electronic properties and, together with machine learning, to identify the active sites of Pt-alloy oxygen reduction electrocatalysts [2,3]. More recently as a senior engineer at Tesla battery R&D, I developed a dual experimental-computational approach to quantify the cathode active material and binder morphology by implementing image processing methods and computer vision algorithms on electron microscopy image stacks.

With accounting for every atom and marching up along the length scale, we can understand how atoms in energy materials arrange in the pristine state and rearrange under relevant operating conditions, and the implications of these findings for establishing targeted structure-property relationships. Our team’s multipronged approach will (i) leverage and build upon developments of in situ and operando platforms for both electron and X-ray microscopy [4-8], and (ii) establish a feedback loop between the above and material synthesis, scattering spectroscopy, and computational methods. Our team will paint a more complete picture of the governing, multiscale physical and chemical phenomena for energy conversion and storage. Consistent with my track record, I will (i) embrace maintaining open-source physical data, codes, and algorithms to promote reusability, robustness, and transparency; and (ii) complement our team’s work by building upon diverse collaborations.

Teaching Interests:

The enthusiasm of my instructors and mentors, dating back to those at the only high school in my rural Illinois adopted hometown, fueled my curiosity about the sciences and shaped my long-term objective to pursue a career aimed at making a positive impact in various energy technologies and train future students, scholars, and engineers.

Besides tutoring and mentorship, I have been fortunate to gain teaching experience for four courses, two each during my undergraduate and graduate studies. At Illinois, I was an undergraduate teaching assistant for Principles of Chemical Engineering and worked very closely with Professor William Hammack, who has pioneered new and novel approaches to engineering education and outreach. These experiences laid a foundation for when I entered a new community as a graduate student at Michigan, where I further incorporated research-based teaching practices that I learned from education-focused workshops by the ‘Center for Research on Learning and Teaching in Engineering’. As a graduate student instructor for Separation Processes with Dr. Andrew Tadd, I sought to ensure a level playing field given the students’ varying backgrounds as well as their different learning styles by actively increasing the students’ engagement. I employed interactive methods, for instance asking the students what they would suggest as the next step of the solution to a discussion problem that we were solving in the class. I am indebted that, in their course evaluations, the students described my teaching as “enthusiastic, prepared, and accessible; an effective communicator with a bright personality that made learning a joy.” I am also thankful for receiving the department’s outstanding Graduate Student Instructor Award for that academic year.

I learned that it is imperative to (i) have a clear language in exciting the students when highlighting the why behind the theory, and (ii) cement the students’ understanding from lectures and recitations through supervised, in-class problem solving. Collectively, these teaching experiences at large public institutions allowed me to interact with, and learn from, people of diverse backgrounds with different perspectives. I look forward to sharing my passion for core chemical engineering principles and the emerging neighboring fields through classroom teaching at the undergraduate and graduate levels. I will be comfortable to teach and incorporate active learning in any core chemical engineering course, and I plan to develop two electives – inorganic nanomaterials for energy and materials informatics – that build upon the curriculum foundations. They will expose students to nucleation and growth, interfacial science, crystal structures, applied electrochemistry, and characterization techniques, as well as data science-augmented approaches to assist with the discovery of novel materials.

Select Publications:

1. S. Moniri et al., Nature 624, 564 (2023). DOI: 10.1038/s41586-023-06785-z.

2. H.-Y. Chao, K. Venkatraman, S. Moniri et al., Chem. Rev. 2023, 123, 8347 (2023). DOI: 10.1021/acs.chemrev.2c00880.

3. Yang, J. Zhou, Z. Zhao, G. Sun, S. Moniri et al., Nat. Catal. (2024, in press). DOI: 10.1038/s41929-024-01175-8.

4. S. Moniri et al., Small 16, 1906146 (2020). DOI: 10.1002/smll.201906146. (Inside Front Cover.)

5. S. Moniri et al., Phys. Rev. Materials 4, 063403 (2020). DOI: 10.1103/PhysRevMaterials.4.063403.

6. S. Moniri et al., Sci. Rep. 9, 3381 (2019). DOI: 10.1038/s41598-019-40455-3.

7. S. Moniri et al., J. Mater. Res. 34, 20 (2019). DOI:10.1557/jmr.2018.361.

8. S. Moniri et al., J. Catal. 345, 1 (2017). DOI: 10.1016/j.jcat.2016.11.018. (Featured Article)