Takat Bahadur Rawal

Postdoctoral Research Associate

Work: 865.241.5175 

E340, Bldg. 2040
1 Bethel Valley Rd.
Oak Ridge, TN 37831-6309



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Education / Biography


Ph.D. in Physics, University of Central Florida

M.Sc. in Physics, Tribhuvan University, Nepal

B.Sc. in Physics, Tribhuvan University, Nepal

Research Interests


  • Functional Nanomaterials for plant therapeutics:

    Huanglongbing (HLB) is the most devastating disease affecting citrus trees in the United States. My research focus on the development of understanding of the unique properties of zinc oxide nanomaterials that can be effectively used in the treatment of citrus trees affected by HLB. I employ first-principles DFT calculations to investigate the geometric and electronic properties of zinc oxide (ZnO) nanomaterials and their interactions with inorganic and organic molecules. I use the time-dependent DFT and finite difference methods to examine the vibrational properties of the organic molecules and the molecules-capped ZnO nanomaterial in solution. 

  • Biofuels:
    Another area of my research focuses on the production of biofuels from the lignocellulosic biomass. I employ all-atom molecular dynamics simulations to gain fundamental understanding of the structure and dynamics of lignin, a complex biopolymer, which serves as the barrier for the efficient production of bioethanol from the biomass.   

  • Catalysis:
    Catalysis plays a critical role in chemical transformation, energy production, and pollution mitigation. My research interest is to promote the basic understanding of catalytic materials, reaction pathways, kinetics and reaction mechanisms. The particular interests in reactions include the conversion of synthetic gases into fuels.   


12. T. B. Rawal, M. Smerieri, J. Pal, S. Hong, M. Alatalo, L. Savio, L. Vattuone, T. S. Rahman, and M. Rocca, “Deciphering complex features in STM images of O/Ag(110) system”, Physical Review B, 98, 035405 (2018).

11. T. B. Rawal, S. R. Acharya, S. Hong, D. Le, Y. Tang, F. F. Tao, and T. S. Rahman “High catalytic activity of Pd1/ZnO(10-10) toward methanol partial oxidation: A DFT+KMC study”, ACS Catalysis, 8, 5553 (2018).

10. P. E. Evans, H. K. Jeong, Z. Hooshmand, D. Le, T. B. Rawal, S. N. Alvillar, L. Bartels, T. S. Rahman, and P. A. Dowben, “Methoxy induced defects on MoS2”, J. Phys. Chem. C, 122, 10042 (2018).

9. C. S. Merida, D. Le, E. M. Echeverría, A. E. Nguyen, T. B. Rawal, S. N. Alvillar, V. Kandyba et al., “Gold dispersion and activation on the basal plane of single-layer MoS2”, J. Phys. Chem. C, 122, 267, (2018).

  8. T. B. Rawal, D. Le, and T. S. Rahman, “Effect of single-layer MoS2 on the geometry, electronic structure and reactivity of transition metal nanoparticles”, J. Phys. Chem. C, 121, 7282 (2017).

7. J. Pal, T. B. Rawal, M. Smerieri, S. Hong, M. Alatalo, L. Savio, L. Vattuone, T. S. Rahman, and M. Rocca, “Adatom extraction off pristine terraces by dissociative oxygen adsorption at metal surfaces: combined STM and DFT investigation of O/Ag(110)”, Phys. Rev. Lett., 118, 226101 (2017).

6. A. Gupta, T. B. Rawal, C. Neal, S. Das, T. S. Rahman, and S. Seal, “Molybdenum disulfide for ultra-low detection of free radicals: electrochemical response and molecular modeling”, 2D Materials, 4, 025077 (2017).

5. T. B. Rawal, D. Le, and T. S. Rahman, “MoS2-supported gold nanoparticle for CO hydrogenation”,J. Phys.: Condens. Matt., 29, 415201 (2017).

4. I. Tanabe, T. Komesu, D. Le, T. B. Rawal, E. F. Schwier, et al., “The symmetry-resolved electronic structure of 2H-WSe2(0001)”, J. Physics: Condens. Matt., 28, 345503 (2016).

3. T. B. Rawal, S. Hong, A. Pulkkinen, M. Alatalo, and T. S. Rahman, “Adsorption, vibration, and diffusion of oxygen on Ag(110)”, Phys. Rev. B, 92, 035444, (2015).

2. D. Le, T. B. Rawal, and T. S. Rahman, “Single-layer MoS2 with sulfur vacancies: structure and catalytic application”, J. Phys. Chem. C, 118, 5346 (2014).

1. T. B. Rawal, V. Turkowski, and T. S. Rahman, “Complementary roles of benzylpiperazine and iodine 'vapor' in the strong enhancement of orange photoluminescence from CuI(111) thin film”, J. Phys.: Condens. Matt., 26, 185005 (2014).




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