Selected Journal Publications

2022

    1. Iyer, J., Jalid, F., Khan, T.S. & Haider, M. A. (2022): Tracing the reactivity of single atom alloys for ethanol dehydrogenation using ab initio simulations, Reaction Chemistry and Engineering, 7, 61-75. Recognised in Emerging Investigator Series (Themed Collection) by the Editorial Board with Journal Cover Illustration


    1. Kumar, A., Iyer, J., Jalid, F., Ramteke, M., Khan, T.S. & Haider, M. A. (2022): Machine Learning Enabled Screening of Single Atom Alloys: Predicting Reactivity Trend for Ethanol Dehydrogenation, ChemCatChem,14, e202101481.


    1. Haseena, K. V., Gupta, M., Madhu, A., Narang, A., Alam, M. I., & Haider, M. A. (2022). Understanding Catalyst Inhibition from Biogenic Impurities in Transfer Hydrogenation of a Biorenewable Platform Chemical, Journal of Environmental Chemical Engineering, 10, 2,107132.

2021

    1. Shenoy, C., Khan, T. S., Verma, K., Mesfin, T., Jha, K. C., Haider, M. A. & Gupta S. (2021): Understanding the origin of structure sensitivity in hydrodechlorination of trichloroethylene on palladium catalyst. Reaction Chemistry and Engineering, 6, 2270-2279. Journal Cover Illustration


    1. Kaushik, M., Shrivastav, G., Khan, T.S., Haider, M. A. & Bhatia, D. (2021): The operating cycle of NO adsorption and desorption in Pd-Chabazite for passive NOx adsorbers. Langmuir, 37, 47, 13799–13809 Journal Cover Illustration


    1. Vernekar, D., Dayyan, M., Ratha, S., Rode, C., Haider, M. A., Khan, T.S. & Jagadeesan, D. (2021): Direct oxidation of cyclohexane to adipic acid by WFeCoO(OH) catalyst: Role of Brønsted acidity and oxygen vacancies. ACS Catalysis, 11, 10754 –10766.


    1. Jalid, F., Khan, T. S. & Haider, M. A. (2021): Exploring bimetallic alloy catalysts of Co, Pd and Cu for CO2 reduction combined with ethane dehydrogenation. Applied Energy, 299, 117284.


    1. Karuppusamy, R., Nanjan, P., Vinod, C. P., Khan, T. S., Gupta, S., Haider, M. A. & Jagadeesan, D. (2021): CuO as a reactive and reusable reagent for the hydrogenation of nitroarenes. Applied Catalysis B: Environmental, 297, 120417.


    1. Jalid, F., Haider, M. A., Alam, M. I. & Khan, T. S. (2021): Mechanistic insights into the dominant reaction route and catalyst deactivation in biogas reforming using ab initio microkinetic modeling. Catalysis Science and Technology, 11(6), 2130–2143.


    1. Balyan, S., Saini, S., Khan, T. S., Pant, K. K., Gupta, P., Bhattacharya, S. & Haider, M. A. (2021): Unravelling the reactivity of metastable molybdenum carbide nanoclusters in the C-H bond activation of methane, ethane and ethylene. Nanoscale, 13(8), 4451–4466. Journal Cover Illustration


    1. Jalid, F., Khan, T. S. & Haider, M. A. (2021): Insights into the activity and selectivity trends in non-oxidative dehydrogenation of primary and secondary alcohols over the copper catalyst. Catalysis Today, 370, 151–160.


    1. Jalid, F., Khan, T. S. & Haider, M. A. (2021): CO2 reduction and ethane dehydrogenation on transition metal catalysts: Mechanistic insights, reactivity trends and rational design of bimetallic alloys. Catalysis Science and Technology, 11(1), 97–115. Journal Cover Illustration

2020

  1. Ahmad, E., Khan, T. S., Alam, M. I., Pant, K. K. & Haider, M. A. (2020): Understanding reaction kinetics, deprotonation and solvation of bronsted acidic protons in heteropolyacid catalyzed synthesis of biorenewable alkyl levulinates. Chemical Engineering Journal, 400, 125916.


  1. Balyan, S., Haider, M. A., Khan, T. S. & Pant, K. K. (2020): Boric acid treated HZSM-5 for improved catalyst activity in non-oxidative methane dehydroaromatization. Catalysis Science and Technology, 10(12), 3857–3867. Journal Cover Illustration


  1. Saxena, S., Khan, T. S., Jalid, F., Ramteke, M. & Haider, M. A. (2020): In silico high throughput screening of bimetallic and single atom alloys using machine learning and ab initio microkinetic modelling. Journal of Materials Chemistry A, 8(1), 107–123. Journal Cover Illustration, Selected for Editor's Choice Collection on Machine Learning for Materials Innovation


  1. Soni, Y., Pradhan, S., Bamnia, M. K., Yadav, A. K., Jha, S. N., Bhattacharyya, D., Khan, T. S., Haider, M. A. & Vinod, C. P. (2020): Spectroscopic evidences for the size dependent generation of Pd species responsible for the low temperature CO oxidation activity on Pd-SBA-15 nanocatalyst. Applied Catalysis B: Environmental, 272, 118934.


  1. Khan, T. S., Gupta, S., Ahmad, M., Alam, M. I., & Haider, M. A. (2020): Effect of substituents and promoters on the Diels-Alder cycloaddition reaction in the biorenewable synthesis of trimellitic acid. RSC Advances, 10(51), 30656–30670.


  1. Anjum, U, Agarwal, M., Khan, T. S. & Haider, M. A. (2020): Mechanistic elucidation of surface cation segregation in double perovskite PrBaCo2O5+δ material using MD and DFT simulations for solid oxide fuel cells. Ionics, 26(3), 1307–1314.


  1. Shrivastav, G., Khan, T. S., Agarwal, M. & Haider, M. A. (2020): Elucidating the role of solvents in acid catalyzed dehydration of biorenewable hydroxy-lactones. Reaction Chemistry and Engineering, 5(4), 651–662. Journal Cover Illustration

2019


  1. Anjum, U, Agarwal, M., Khan, T. S., Prateek, Gupta, R. K. & Haider, M. A. (2019): Controlling surface cation segregation in a nanostructured double perovskite GdBaCo2O5+δ electrode for solid oxide fuel cells. Nanoscale, 11(44), 21404–21418.


  1. Porwal, G., Gupta, S., Sreedhala, S., Elizabeth, J., Khan, T. S., Haider, M. A. & Vinod, C. P. (2019): Mechanistic insights into the pathways of phenol hydrogenation on Pd nanostructures. ACS Sustainable Chemistry and Engineering, 7(20), 17126–17136.


  1. Anjum, U, Khan, T. S., Agarwal, M. & Haider, M. A. (2019): Identifying the origin of the limiting process in a double perovskite PrBa0.5Sr0.5Co1.5Fe0.5O5+δ thin-film electrode for solid oxide fuel cells. ACS Applied Materials and Interfaces, 11(28), 25243–25253.


  1. Gupta, S., Alam, M. I., Khan, T. S. & Haider, M. A. (2019): Mechanistic approaches toward rational design of a heterogeneous catalyst for ring-opening and deoxygenation of biomass-derived cyclic compounds. ACS Sustainable Chemistry and Engineering, 7(12), 10165–10181.


  1. Gupta, S., Khan, T. S., Saha, B. & Haider, M. A. (2019): Synergistic effect of Zn in a bimetallic PdZn catalyst: Elucidating the role of undercoordinated sites in the hydrodeoxygenation reactions of biorenewable platforms. Industrial and Engineering Chemistry Research, 58(35), 16153–16163.


  1. Jalid, F., Khan, T. S. & Haider, M. A. (2019): In-silico Screening of Pt-based alloy catalysts using ab initio microkinetic modelling for non-oxidative dehydrogenation of ethanol to produce acetaldehyde. MRS Communication, 9(1), 107-113.


  1. Alam, M. I., Khan, T. S. & Haider, M. A. (2019): Alternate biobased route to produce δ-decalactone: elucidating the role of solvent and hydrogen evolution in catalytic transfer hydrogenation. ACS Sustainable Chemistry and Engineering, 7(3), 2894–2898. Selected for the Special Issue of the Journal on 'Catalytic Byproduct Valorization in Future Biorefineries' and Virtual Special Issue on 'Hydrogen Transfer Strategies for Biomass Valorization'

2018

  1. Khan, T. S., Jalid, F. & Haider, M. A. (2018): First-principle microkinetic modeling of ethanol dehydrogenation on metal catalyst surfaces in non-oxidative environment: design of bimetallic alloys. Topics in Catalysis, 61(18–19), 1820–1831.


  1. Khan, T. S., Hussain, S., Anjum, U. & Haider, M. A. (2018): In-silico screening of metal and bimetallic alloy catalysts for SOFC anode at high, intermediate and low temperature operations. Electrochimica Acta, 281, 654–664.


  1. Gupta, M., Khan, T. S., Agarwal, M. & Haider, M. A. (2018): Understanding the nature of amino acid interactions with Pd(111) or Pd-Au bimetallic catalysts in the aqueous phase. Langmuir, 34(4), 1300–1310.


  1. Khan, T. S, Gupta, S., Bandodkar, P., Alam, M. I. & Haider, M. A. (2018): On the role of oxocarbenium ions formed in bronsted acidic condition on γ-Al2O3 surface in the ring-opening of γ-valerolactone. Applied Catalysis A: General, 560, 66–72.


  1. Shrivastav, G., Khan, T. S., Agarwal, M. & Haider, M. A. (2018): A car-parrinello molecular dynamics simulation study of the retro diels-alder reaction for partially saturated 2-pyrones in water. Journal of Physical Chemistry C, 122(22), 11599–11607.


  1. Khan, T. S., Balyan, S., Mishra, S., Pant, K. K. & Haider, M. A. (2018): Mechanistic insights into the activity of Mo-carbide clusters for methane dehydrogenation and carbon-carbon coupling reactions to form ethylene in methane dehydroaromatization. Journal of Physical Chemistry C, 122(22), 11754–11764.

2017

    1. Gupta, M., Khan, T. S., Gupta, S., Alam, M. I., Agarwal, M. & Haider, M. A. (2017): Non-bonding and bonding interactions of biogenic impurities with the metal catalyst and the design of bimetallic alloys. Journal of Catalysis, 352, 542–556.


    1. Jalid, F., Khan, T. S., Mir, F. Q. & Haider, M. A. (2017): Understanding trends in hydrodeoxygenation reactivity of metal and bimetallic alloy catalysts from ethanol reaction on stepped surface. Journal of Catalysis, 353, 265–273.


    1. Shrivastav, G., Khan, T. S., Agarwal, M. & Haider, M. A. (2017): Reformulation of gasoline to replace aromatics by biomass-derived alkyl levulinates. ACS Sustainable Chemistry and Engineering, 5(8), 7118–7127.

2016

    1. Alam, M. I., Gupta, S., Bohre, A., Ahmad, E., Khan, T. S., Saha, B. & Haider, M. A. (2016): Development of 6-amyl-α-pyrone as a potential biomass-derived platform molecule. Green Chemistry, 18(24), 6431–6435. Journal Cover Illustration


    1. Khan, T. S., Gupta, S., Alam, M. I. & Haider, M. A. (2016): Reactivity descriptor for the retro Diels-Alder reaction of partially saturated 2-pyrones: DFT study on substituents and solvent effects. RSC Advances, 6(103), 101697–101706.


    1. Ahmad, E., Alam, M. I., Pant, K. K. & Haider, M. A. (2016). Catalytic and mechanistic insights into the production of ethyl levulinate from biorenewable feedstocks. Green Chemistry, 18(18), 4804–4823. Journal Cover Illustration


    1. Kumari, Neetu, Haider, M. A., Agarwal, M., Sinha, N. & Basu, S. (2016): Role of Reduced CeO2(110) Surface for CO2 Reduction to CO and Methanol. Journal of Physical Chemistry C, 120(30), 16626–16635.


    1. Anjum, U, Vashishtha, S., Agarwal, M., Tiwari, P., Sinha, N., Agrawal, A., Basu, S. & Haider, M. A. (2016): Oxygen anion diffusion in double perovskite GdBaCo2O5+δ and LnBa0.5Sr0.5Co2-xFexO5+δ (Ln = Gd, Pr, Nd) electrodes. International Journal of Hydrogen Energy, 41(18), 7631–7640.


    1. Gupta, S., Alam, M. I., Khan, T. S., Sinha, N. & Haider, M. A. (2016): On the mechanism of retro-Diels-Alder reaction of partially saturated 2-pyrones to produce biorenewable chemicals. RSC Advances, 6(65), 60433–60445.


    1. Gupta, S., Arora, R., Sinha, N., Alam, M. I. & Haider, M. A. (2016) Mechanistic insights into the ring-opening of biomass derived lactones. RSC Advances, 6(16), 12932–12942.

2015

    1. Anjum, U, Vashishtha, S., Sinha, N. & Haider, M. A. (2015): Role of oxygen anion diffusion in improved electrochemical performance of layered perovskite LnBa1-ySryCo2-xFexO5+δ (Ln = Pr, Nd, Gd) electrodes. Solid State Ionics, 280, 24–29.


    1. Bardhan, S. K., Gupta, S., Gorman, M. E. & Haider, M. A. (2015): Biorenewable chemicals: Feedstocks, technologies and the conflict with food production. Renewable and Sustainable Energy Reviews, 51, 506–520. Featured in ‘Science for Environment Policy’: European Commission DG Environment News Alert Service


    1. Kumari, Neetu, Sinha, N., Haider, M. A. & Basu, S. (2015): CO2 Reduction to Methanol on CeO2(110) Surface: a Density Functional Theory Study. Electrochimica Acta, 177, 21–29.

2007-2013

    1. Chia, M., Haider, M. A., Pollock, G., Kraus, G. A., Neurock, M. & Dumesic, J. A. (2013): Mechanistic insights into ring-opening and decarboxylation of 2-pyrones in liquid water and tetrahydrofuran. Journal of the American Chemical Society, 135(15), 5699–5708. Highlighted in ‘Chemical & Engineering News’, American Chemical Society


    1. Haider, M. A. & McIntosh, S. (2011): The Influence of Grain Size on La0.6Sr0.4Co0.2Fe0.8O3-δ Thin Film Electrode Impedance. Journal of The Electrochemical Society, 158(9), B1128–B1136.


    1. Haider, M. A., Capizzi, A. J., Murayama, M. & McIntosh, S. (2011): Reverse micelle synthesis of perovskite oxide nanoparticles. Solid State Ionics, 196(1), 65–72.


    1. Haider, M. A. & McIntosh, S. (2009): Evidence for Two Activation Mechanisms in LSM SOFC Cathodes. Journal of The Electrochemical Society, 156(12), B1369–B1375.


    1. Haider, M. A., Gogate, M. R. & Davis, R. J. (2009): Fe-promotion of supported Rh catalysts for direct conversion of syngas to ethanol. Journal of Catalysis, 261(1), 9–16.


    1. Haider, M. A., Pakshirajan, K., Singh, A. & Chaudhry, S. (2008): Artificial neural network-genetic algorithm approach to optimize media constituents for enhancing lipase production by a soil microorganism. Applied Biochemistry and Biotechnology, 144(3), 225–235.


    1. Haider, M. A & Pakshirajan, K. (2007): Screening and optimization of media constituents for enhancing lipolytic activity by a soil microorganism using statistically designed experiments. Applied Biochemistry and Biotechnology, 141(2–3), 377–390.

Book Chapters

    1. Gupta, S., Haider, M. A. (2022): Hydrodeoxygenation of lignin-derived platform chemicals on transition metal catalysts, Hydrocarbon Biorefinery, Elsevier, Chapter 1


    1. Balyan, S., Gupta, P., Khan, T. S., Pant, K. K., Haider, M. A. (2020): Active Sites in Mo/HZSM-5 Catalysts for Non-Oxidative Methane Dehydroaromatization. Direct Natural Gas Conversion to Value-Added Products, CRC Press, Taylor and Francis Group.


    1. Gupta, M., Khan T. S., Agarwal, M., Haider, M. A. (2019): Noncovalent Interactions of Biogenic Impurities with Transition Metal Catalyst Surfaces, Catalysis Series No. 36, Noncovalent Interactions in Catalysis, The Royal Society of Chemistry.


    1. Kumari, N., Haider, M. A. and Basu, S. (2016): Mechanism of Catalytic and Electrocatalytic CO2 Reduction to Fuels and Chemicals. Electrochemical Reduction of Carbon Dioxide: Fundamentals and Technologies, CRC Press.


    1. Alam, M. I., Gupta, S., Ahmad, E., Haider, M. A. (2015): Integrated Bio- and Chemocatalytic Processing for Biorenewable Chemicals and Fuels. Sustainable Catalytic Processes, Elsevier.