top of page

PUBLICATIONS

Publications
Google Scholar ;  ResearchGate

​

  1. Tuhin S. Khan, Prasad Bandodkar, Shelaka Gupta, Md. Imteyaz Alam and M. Ali Haider, “On the Role of Oxocarbenium Ions Formed in Brønsted Acidic Condition on γ-Al2O3 Surface in the Ring-Opening of γ-Valerolactone”, Applied Catalysis A, 560, 66-72 (2018)

  2. Tuhin S. Khan, Sarwar Hussain, Uzma Anjum, M Ali Haider, "In-silico Screening of Metal and Bimetallic Alloy Catalysts for SOFC Anode at High, Intermediate and Low Temperature Operations" Electrochemica Acta, 281, 654-664 (2018)

  3. Tuhin S. Khan, Sonit Balyan, Sourabh Mishra, Kamal K. Pant and M. Ali Haider, "Mechanistic Insights into the Activity of Mo-Carbide Clusters for Methane Dehydrogenation and Carbon-Carbon Coupling Reactions to Form Ethylene in Methane Dehydroaromatization", The Journal of Physical Chemistry C, 122,11754–11764  (2018)

  4. Gourav Srivastava, Tuhin S. Khan, Manish Agarwal, M. Ali Haider, “A CPMD Simulation Study of Retro Diels-Alder Reaction for Partially Saturated 2-Pyrones in Water”, Journal of Physical Chemistry C, 122, 11599–11607 (2018)

  5. Md Imteyaz Alam, Sudipta De, Tuhin S. Khan, M Ali Haider, Basudeb Saha, “Acid functionalized ionic liquid catalyzed transformation of non-food biomass into platform chemical and fuel additive”, Industrial Crops and Products, 123, 629-637 (2018)

  6. Madhulika Gupta, Tuhin S. Khan, Manish Agarwal, M. Ali Haider, “Understanding the Nature of Amino Acids Interactions with Pd (111) or Pd-Au Bimetallic Catalysts in the Aqueous Phase” Langmuir, 34, 1300–1310 (2018)

  7. Fatima Jalid, Tuhin S. Khan, Fasil Qayoom Mir, M Ali Haider, “Understanding trends in hydrodeoxygenation reactivity of metal and bimetallic alloy catalysts from ethanol reaction on stepped surface”, Journal of Catalysis, 353, 265–273 (2017)

  8. Madhulika Gupta, Tuhin S. Khan, Shelaka Gupta, Md. Imteyaz Alam, Manish Agarwal, M. Ali Haider, “Non-Bonding and Bonding Interactions of Biogenic Impurities with the Metal Catalyst and the Design of Bi-Metallic Alloy”, Journal of Catalysis 352, 542-556 (2017)

  9. Gourav Shrivastav, Tuhin S. Khan, Manish Agarwal, M. Ali Haider, “Biomass Derived Alkyl Levulinates as Fuel Additive/Blend: A Molecular Dynamics Study on Reformulation of Gasoline”, ACS Sustainable Chemistry & Engineering, 5, 7118–7127 (2017)

  10. Tuhin S. Khan, Shelaka Gupta, Md. Imteyaz Alam, M. Ali Haider, “Reactivity Descriptor for Retro Diels-Alder Reaction of Partially Saturated 2-Pyrones: DFT Study on Substituents and Solvents Effect” RSC Adv., 6, 101697-101706 (2016)

  11. Md. Imteyaz Alam, Shelaka Gupta, Ashish Bohre, Ejaz Ahmad, Tuhin S. Khan, Basudeb Saha, M. Ali Haider, "Development   of 6-amyl-α-pyrone as a potential biomass-derived platform molecule", Green Chemistry, 18, 6431-6435 (2016)

  12. Shelaka Gupta, Md. Imteyaz Alam, Tuhin S. Khan, Nishant Sinha, M. Ali Haider, “On the Mechanism of Retro-Diels-Alder Reaction of Partially Saturated 2- Pyrones to Produce Biorenewable Chemicals”, RSC Adv., 6, 60433-60445 (2016) 

  13. Jong Suk Yoo, Tuhin S. Khan, Frank Abild-Pedersen, Jens K. Nørskov, Felix Studt, “On the role of the surface oxygen species during A–H (A = C, N, O) bond activation: a density functional theory study”, Chem. Commun., 51, 2621-2624 (2015)

  14. Aleksandra Vojvodic, Andrew James Medford, Felix Studt, Frank Abild-Pedersen, Tuhin S. Khan, T. Bligaard, J.K. Nørskov, “Exploring the limits: A low-pressure, low-temperature Haber–Bosch process”, Chemical Physics Letters, 598, 108–112 (2014)

  15. Hanne Falsig, Juan Shen, Tuhin S. Khan, Wei Guo, Glenn Jones, Søren Dahl, Thomas Bligaard, “On the structure sensitivity of direct NO decomposition over low-index transition metal facets”, Topics in Catalysis, 57, 80-88 (2014)

  16. Yue Xu, Adam C. Lausche, Shengguang Wang, Tuhin S. Khan, Frank Abild-Pedersen, Felix Studt, Jens K. Nørskov, Thomas Bligaard, “In silico Search for Novel Methane Steam Reforming Catalysts”, New Journal of Physics, 15, 125021 (2013)

  17. Adam C. Lausche, Andrew J. Medford, Tuhin S. Khan, Yue Xu, Thomas Bligaard, Frank Abild–Pedersen, Jens K. Nørskov, Felix Studt, “On the Effect of Coverage Dependent Adsorbate-Adsorbate Interactions for CO Methanation on Transition Metal Surfaces”, Journal of Catalysis, 307, 275-282 (2013)

  18. Dmitry E. Doronkin, Sebastian Fogel, Stefanie Tamm, Louise Olsson, Tuhin S. Khan, Thomas Bligaard, Pär Gabrielsson, Søren Dahl, “Study of the "Fast SCR"–like mechanism of H2–assisted SCR of NOx with ammonia over Ag/Al2O3”, Applied Catalysis B: Environmental 113–114, 228–236 (2012)

  19. Dmitry E. Doronkin, Tuhin S. Khan, Thomas Bligaard, Sebastian Fogel, Pär Gabrielsson, Søren Dahl, “Sulfur poisoning and regeneration of the Ag/É£– Al2O3 catalyst for H2–assisted SCR of NOx by ammonia”, Applied Catalysis B: Environmental 117–118, 49–58 (2012)

 

Publications in Conference Proceedings​

 

  1. Uzma Anjum, Manish Agarwal, Tuhin Suvra Khan, M. Ali Haider, “Ca-Doped Double Perovskite PrBa0.8Ca0.2Co2O5+ δ Thin-Film Electrodes: Experimental and Theoretical Study”, ECS Transactions 78, 499-506 (2017)

  2. Uzma Anjum, Manish Agarwal, Tuhin Suvra Khan, M. Ali Haider, “Effect of Fe Doping on Oxygen Anion Diffusion in PrBaCo2-xFexO5+δ Double Perovskite Electrodes for Solid Oxide Fuel Cells”, ECS Transactions 77, 125-131 (2017)

  3. Tuhin Suvra Khan, Sourabh Mishra, Sonit Balyan, K. K. Pant, M. Ali Haider, “Tuning methane activation on Mo/ZSM-5: Effect of dopant and zeolite support” NexGen Technologies for Mining and Fuel Industries, 1410- 1412, ISBN 978-93-85926-40-2 (2017)

​

 

Patents

​

  • US Patent Application, “Removal of Sulfur from Naphtha” US 20180119032 A1 (Honeywell UOP LLC, USA)

  • Indian Patent Application, “Process for Producing δ-Decalactone (DDL)” 201711037804, Filed on 25/10/17 (IIT Delhi, India)

  • Indian Patent Application, “Gasoline Composition Comprising Alkyl Levulinates and Process of Making the Same” 201711008334, Filed on 09/03/17 (IIT Delhi, India)

 

Oral Contributory Presentations

*presenter

  • Tuhin Suvra Khan*, Thomas Bligaard, M. Ali Haider, Development of Novel Catalysts for Sustainable Future, 7th Asia-Pacific Conference on Catalysis (APCAT-7), January 17-21, 2017, Mumbai, India

  • Tuhin Suvra Khan*, Sourabh Mishra, Sonit Balyan, K. K. Pant, M. Ali Haider, Tuning methane activation on Mo/ZSM-5: Effect of dopant and zeolite support, NexGen Technologies for Mining and Fuel Industries, February 15-17, 2017, New Delhi, Delhi, India

  • Honghong Shi*, Tuhin Suvra Khan, R. V. Chaudhari, M. Ali Haider, Bala Subramaniam, Advancing the Selective Oxidation of Ethylene Glycol Via Combining Novel Catalyst Design and Density Functional Theory (DFT) Calculations, AIChE Annual Meeting, November 2, 2017, Minneapolis, MN, USA

  • Tuhin Suvra Khan, Sourabh Mishra, Sonit Balyan, Kamal Pant, M. Ali Haider*, Methane dehydroaromatization over Mo/ZSM-5 catalyst: Effect of residual charge on reaction energy profiles of Mo4C2 and Mo2C6 nanoclusters, 254th ACS National Meeting, August 21, 2017, Washington, DC, USA

  • Fatima Jalid, Tuhin Suvra Khan, M. Ali Haider*, Catalytic processing of bioethanol on transition state metals, 253rd ACS National Meeting, April 2, 2017, San Francisco, CA, USA

  • Tuhin Suvra Khan*, Thomas Bligaard, Parameterization of an adsorbate-adsorbate interaction model, Pacific Coast Catalysis Society Meeting, September 24, 2012, Santa Barbara, CA, USA

  • Tuhin Suvra Khan*, Hanne Falsig, Thomas Bligaard, On the structure sensitivity of direct NO decomposition over low-index transition metal surfaces, SUNCAT Scientific Advisory Board, January 23, 2012, Stanford University, CA, USA

  • Tuhin Suvra Khan*, Thomas Bligaard, Insight on Ammonia SCR: NO Decomposition on Transition Metal Surfaces, CAMD Summer School: Electronic Structure Theory and Materials Design, August 15, 2010, Lyngby, Denmark

bottom of page