(4cx) Advanced Computational Modeling of Energy Materials and Eco-Friendly Catalytic Reactions

Sustainable sources of energy and environmental challenges are among the most significant concerns that the modern world is dealing with. Heterogenous catalysis plays the central role in chemical industries and energy technologies and is a crucial means in achieving clean energy and environment objectives. In recent years, our understanding of the processes on surfaces of heterogeneous catalysts has advanced to a level, where it is now possible to predict and design the catalytic activity of various materials for many reactions from density functional theory (DFT) and ab-initio molecular dynamics (AIMD) calculations. We are now at the point where we can say that heterogeneous catalysis on transition metal surfaces and in zeolite pores is understood to an acceptable level. However, while it is important to work on current technologies and approaches to make them even more efficient and in line with the designated goals, new technologies are required to address the imminent increasing need in energy and the long-lasting environmental challenges. Plasmonic catalysis, for instance, is one of the innovative methods that was introduced to chemical engineering community by scientists and provides extra degrees of freedom to designing and controlling photocatalytic chemical reactions.

In my opinion the following research projects are significant to problems in efficient and environment-friendly energy conversion and storage, and at the same time push the frontiers of the current technologies. My future research will be focused on them.

(A) New materials for catalytic energy conversion and storage: different computational methods as well as machine learning approaches would be employed. Deep knowledge of quantum mechanical behavior of materials would help designing novel alloys and low dimensional heterostructure materials for energy applications, including batteries and fuel cells.

(B) Control and design of reaction mechanisms using external electromagnetic field: how surface plasmons and other many-body quasiparticles get excited in response to an external field in a system is a condensed matter physics problem. The way(s) they influence a chemical reaction is of interest of catalysis and materials science. I am prepared to tackle such multidisciplinary problems.

(C) Quantum mechanical (QM) study on biological systems: biological systems are usually studied with molecular mechanical (MM) computational methods due to the very large number of atoms that represent them. The MM methods, however, cannot properly capture the effects due to bond formation, cleavage, stretch etc. Hybrid QM/MM methods are powerful tools to investigate important parts of a large system, quantum mechanically.

(D) Solvent effects on chemical reactions: despite knowing the importance of solvent in reaction mechanism and kinetics for long time, performing atomistic calculations for catalytic reactions in solvents is not well-defined.

Research Experience

• PhD candidate: Department of Physics and Astronomy and Catalysis Center for Energy Innovation (CCEI), University of Delaware, Mar 2012-Mar 2018 (advisors: Prof. Douglas Doren and Prof. Raul Lobo)
• Computational studies (DFT and AIMD) on solvent effects in acid-catalyzed Diels-Alder and dehydration reaction of biomass-derived furans toward aromatics^1,2
• Hybrid QM/MM studies on catalysis of the Diels-Alder reaction of furan and methyl acrylate in Lewis acidic M-BEA (M=Sn, Zr and Hf) zeolites³
• Periodic DFT studies on synergic catalysis by Lewis and BrØnsted acid sites in Diels-Alder cycloaddition of biomass-derived furans by bandgap transition metal oxides⁴

• Postdoctoral Fellow: Department of Chemical and Biomolecular Engineering and Texas Center for Superconductivity (TcSUH), University of Houston, Apr 2018-Aug 2020 (advisor: Prof. Lars Grabow)
• Highly selective toluene methylation reaction toward p-xylene over MWW zeolites^5,6
• Understanding catalytic NO oxidation reaction in chabazite zeolites within the low and high temperature regimes⁷
• Catalyst monolayer synthesis: exploring Pb monolayer deposition on metal surfaces⁸
• Elucidating atomic and topological insulating properties of monoclinic Ag₂Se thin film grown on SrTiO₃ substrate by molecular beam epitaxy (MBE)^9,10

• Postdoctoral Research Associate: School of Chemical, Biological and Materials Engineering, University of Oklahoma, Sep 2020-current (advisor: Prof. Bin Wang)
• Photocatalytic degradation of perfluorocarboxylic acids, resilient soil and water pollutants, over hexagonal BN.¹¹
• Plasmon-assisted photocatalytic dissociation of S-S bond over silver and copper surfaces¹²

• Independent Researcher: 2016-current

• Theoretical insights into electronic, structural, magnetic, and optical properties of low-dimensional materials^13–16

Teaching Interest

Teaching in academia is the process of passing on knowledge and skills to the next generation of engineers, researchers, and scientists. Good teaching ensures the continuous progress and advances in all fields of science and technology. Thus, it is evident that excellence in science and excellence in teaching are closely related. As I strive to become an outstanding leader in my field of research, I consider it mandatory to encourage as many young and bright students as possible to follow their interests and become tomorrow’s leaders in industry and science.

I have excellent and extensive experience in teaching courses and mentoring graduate students. I taught undergraduate elementary math and physics and, differential equations as an adjunct professor for a year after receiving my master’s degree and before starting my PhD. During my first years at Delaware, I served as head teaching assistant for undergraduate physics courses. In addition, I mentored a few chemical engineering PhD students during my time as a postdoc at Houston.

Course Preference

Based on my educational background, I can and love to teach both undergraduate and graduate courses. I am prepared to teach the following courses:

• Thermodynamics
• Computational methods and materials design
• Surface chemistry and physics
• Energy materials and their applications
• Introduction to solid-state materials
• Chemistry and physics of nanomaterials
• Introduction to atomistic modeling

These courses can improve the undergraduate and graduate education on the principles of chemistry, physics, and materials science. The undergraduate courses are designed for students to learn fundamental content and apply important ideas while acquiring skills that would prepare them for higher learning. For the graduate students, the courses are designed to develop problem-solving skills.

I would like to develop an elective advanced course focused on computational aspects of catalytic reactions, surface science and advanced materials that are important for energy and environmental science. I would also like to develop a graduate level course on electronic structure calculations and molecular modeling techniques.

Selected Publications

(1) Salavati-fard, T.; Caratzoulas, S.; Doren, D. J. DFT Study of Solvent Effects in Acid-Catalyzed Diels–Alder Cycloadditions of 2, 5-Dimethylfuran and Maleic Anhydride. J. Phys. Chem. A 2015, 119 (38), 9834–9843.

(2) Salavati-fard, T.; Caratzoulas, S.; Doren, D. J. Solvent Effects in Acid-Catalyzed Dehydration of the Diels-Alder Cycloadduct between 2, 5-Dimethylfuran and Maleic Anhydride. Chem. Phys. 2017, 485, 118–124.

(3) Salavati-fard, T.; Caratzoulas, S.; Lobo, R. F.; Doren, D. J. Catalysis of the Diels–Alder Reaction of Furan and Methyl Acrylate in Lewis Acidic Zeolites. ACS Catal. 2017, 7 (3), 2240–2246.

(4) Salavati-fard, T.; Vasiliadou, E. S.; Jenness, G. R.; Lobo, R. F.; Caratzoulas, S.; Doren, D. J. Lewis Acid Site and Hydrogen-Bond-Mediated Polarization Synergy in the Catalysis of Diels–Alder Cycloaddition by Band-Gap Transition-Metal Oxides. ACS Catal. 2018, 9 (1), 701–715.

(5) Salavati-fard, T.; Thirumalai, H.; Parmar, D.; Rimer, J.; Grabow, L. MWW Zeolite Characterization: A Statistical Analysis on DFT Calculations. Submitted 2021.

(6) Parmar, D.; Cha, S-H.; Salavati-fard, T.; Agarwal, A.; Palmer, J.; Grabow, L.; Rimer, J. Spatiotemporal Coke Coupling Enhances Para-Xylene Selectivity in Highly Stable MCM-22 Catalysts. Submitted 2021.

(7) Salavati-fard, T.; Lobo, R. F.; Grabow, L. C. Linking Low and High Temperature NO Oxidation Mechanisms over Brønsted Acidic Chabazite to Dynamic Changes of the Active Site. J. Catal. 2020, 389, 195–206.

(8) Ahmadi, K.; Dole, N.; Wu, D.; Salavati-Fard, T.; Grabow, L. C.; Robles Hernandez, F. C.; Brankovic, S. R. Electroless Pb Monolayer Deposition—Prelude for Further Advances in Catalyst Monolayer Synthesis via Surface Limited Redox Replacement Reaction. ACS Catal. 2021, 11 (8), 4650–4659.

(9) Daneshmandi, S.; Lyu, Y.; Salavati-Fard, T.; Yuan, H.; Adnani, M.; Grabow, L. C.; Chu, C.-W. Atomic Properties of Monoclinic Ag2Se Thin Film Grown on SrTiO3 Substrate by Molecular Beam Epitaxy. J. Phys. Chem. Lett. 2021, 12 (17), 4140–4147.

(10) Daneshmandi, S.; Salavati-fard, T.; Lyu, Y.; Grabow, L.; Chu, C.-W. Scanning Tunneling Microscopy and Density Functional Theory Studies of the Possible Topological Surface States in Molecular Beam Epitaxy Grown Ag2Se. Submitted 2021.

(11) Salavati-fard, T.; Wang, B. Significant Role of Oxygen Dopants in Photocatalytic PFCA Degradation over H-BN. Submitted 2021.

(12) Salavati-fard, T.; Wang, B. Insights into Excitation Mechanisms of Plasmon-Assisted Photocatalytic Dissociation of S-S Bond over Metal Surfaces. Submitted 2021.

(13) Dadkhah, N.; Vazifehshenas, T.; Farmanbar, M.; Salavati-Fard, T. A Theoretical Study of Collective Plasmonic Excitations in Double-Layer Silicene at Finite Temperature. J. Appl. Phys. 2019, 125 (10).

(14) Saberi-Pouya, S.; Vazifehshenas, T.; Salavati-Fard, T.; Farmanbar, M.; Peeters, F. M. Strong Anisotropic Optical Conductivity in Two-Dimensional Puckered Structures: The Role of the Rashba Effect. Phys. Rev. B 2017, 96 (7), 075411.

(15) Rostami, S.; Vazifehshenas, T.; Salavati-Fard, T. Coulomb Drag in Metal Monochalcogenides Double-Layer Structures with Mexican-Hat Band Dispersions. J. Phys. Condens. Matter 2021, 33 (18), 185301.

(16) Barati, M.; Vazifehshenas, T.; Salavati-Fard, T.; Farmanbar, M. Phononic Thermal Conductivity in Silicene: The Role of Vacancy Defects and Boundary Scattering. J. Phys. Condens. Matter 2018, 30 (15), 155307.