isinha.apc's picture
Dr. Indrajit Sinha
Associate Professor
Department of Chemistry, IIT-BHU
Area of Interest: 
Computational and Experimental Studies on adsorption, nanocatalysis and photocatalysis.

Authors Title Name of the Journal Vol Page  Year
Jyoti Kuntail, Uttam Kumar, Indrajit Sinha* Insight into photo-Fenton reaction mechanism on a magnetite-GO nanocomposite: Computational and experimental investigations Molecular Catalysis 528 112491 August 2022 Download Link:
D. Khan, J. Kuntail, Indrajit Sinha * Mechanism of phenol and p-nitrophenol adsorption on kaolinite surface in aqueous medium: A molecular dynamics study Journal of Molecular Graphics and Modelling 116 108251 November 2022
N. Jatav, A. Shrivastava, A. K. De, Indrajit Sinha* Experimental and molecular dynamics investigations on Z-scheme visible light Ag3PO4/CuWO4 photocatalysts for antibiotic degradation Journal of Environmental Chemical Engineering 10[3] 107975 June 2022 Download link:
A. K. De and Indrajit Sinha* Synergistic effect of Ni doping and oxygen vacancies on the visible light photocatalytic properties of Ag2O nanoparticles Journal of Physics and Chemistry of Solids 167 110733 August 2022, Download link:
M.Shukla, S. Pal and Indrajit Sinha* Ionic Liquid Functionalized Cu2O nanoparticles Journal of Molecular Structure 1262 132961 15th August 2022, Download link:
M. K. Singh, A. Verma, J. Basu, I. Sinha....R. K. Mandal Rice extract assisted green synthesis of Au nanoparticles: Catalytic and SERS activities Surface and Review Letters Published online  DOI: 10.1142/S0218625X22500901 11th April 2022 Link:
U. Kumar, J. Kuntail, A. Kumar, R. Prakash, M. Pai, Indrajit Sinha*  In-situ H2O2 production for tetracycline degradation on Ag/s-(Co3O4/ NiFe2O4) visible light magnetically recyclable photocatalyst Applied Surface Science 589 153013 1st July 2022 Download link:
S. Pal, A. Kumar, S. Kumar, A. K. De, R. Prakash, and Indrajit Sinha* Visible Light Photocatalysis on Magnetically Recyclable Fe3O4/Cu2O Nanostructures Catalysis Letter Published online DOI
Published online 22nd January 2022
Article link:
P. Gautam, C. K. Behera, Indrajit Sinha, G. Gicheva, K. K. Singh High added-value materials recovery using electronic scrap-transforming waste to valuable products Journal of Cleaner Production 330 129836 Jan 2022 Download link:
J. Kuntail, A. Verma, S. Kumar and Indrajit Sinha* Photo-Fenton interfacial phenomena on graphene oxide: Computational and experimental investigations Journal of Molecular Liquids 342 117461 November 2021 Download Link:
A. Verma, S. Pal, J. Kuntail, N. Kamal, Indrajit Sinha* Visible light enhanced p-nitrophenol reduction by glycerol over Ag/Cu core-shell bimetallic nanocatalysts Journal of Environmental Chemical Engineering 9[4] 105655 August 2021 Download link:
A. Gangwar, A. Singh, Shaili Pal, Indrajit Sinha, S. S. Meena,
N. K. Prasad
Magnetic nanocomposites of Fe3C or Ni-substituted (Fe3C/Fe3O4) with carbon for degradation of methylene orange and p-nitrophenol Journal of Cleaner Production 309 127372 August 2021 Download link:
N. Jatav, J. Kuntail, D. Khan, A. K. De, Indrajit Sinha* AgI/CuWO4 Z-scheme photocatalyst for the degradation of organic pollutants: Experimental and molecular dynamics studies Journal of Colloid and Interface Science 599 717 October 2021 Download link
R. K. Madri, D. Tiwari and I. Sinha Efficient removal of chromate ions from aqueous solution using a highly cost-effective ferric coordinated [3-(2-aminoethylamino)propyl] trimethoxysilane–MCM-41 adsorbent RSC Advances 11 11204 17th March 2021 (
M. Shukla, A. D. Verma, S. Kumar, S. Pal, and Indrajit Sinha* DFT Calculation Study of Interaction between Silver Nanoparticle and 1-butyl-3-methyl Imidazolium tetrafluoroborate Ionic Liquid Heliyon 7 (Issue 1) e06065 January 2021 Download link:
Kavita, J. Kuntail, D. K. Verma, B. Kumar,
A. K. Singh, N. Shukla, Indrajit Sinha, R. B. Rastogi
Theoretical and experimental studies of pyranopyrazoles and their
tribological compatibility with a borate ester
and Surfaces A: Physicochemical and Engineering Aspects
606 125497 5th December 2020
Download link:
doi: 10.1016/j.colsurfa.2020.125497
J. Kuntail, S. Pal, and Indrajit Sinha* Interfacial phenomena during Fenton reaction on starch stabilized magnetite nanoparticles: molecular dynamics and experimental investigations Journal of Molecular Liquids 318 114037 15th November 2020
Download link:
Manjeet Singh and Indrajit Sinha Halide Perovskite-based Photocatalysis Systems for Solar-driven Fuel Generation Solar Energy 208 296-311 15 September 2020
Download link:,tRdEIse
D. K. Verma,
J, Kuntail,
B. Kumar,
A. K. Singh
N. Shukla,
Indrajit Sinha
R. B. Rastogi
Amino Borate-Functionalized Reduced Graphene Oxide Further Functionalized with Copper Phthalocyanine Nanotubes for Reducing Friction and Wear ACS Appl. Nano Mater.  6 5530-5541 June 9, 2020


A. Verma, M. Shukla, S. Kumar, S. Pal and Indrajit Sinha* Mechanism of visible light enhanced catalysis over curcumin functionalized Ag nanocatalysts Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 240 118534 15 October 2020
Download link:
S. Pal, P. N. Singh, A. Verma, A. Kumar, D. Tiwary, R. Prakash, Indrajit Sinha* Visible light photo-Fenton catalytic properties of starch functionalized iron oxyhydroxide nanocomposites Environmental Nanotechnology, Monitoring & Management 14 100311 December 2020
Download link:
S. I. Siddiqui, P. N. Singh, N. Tara, S. Pal, S. A. Chaudhry, Indrajit Sinha* Arsenic removal from water by starch functionalized maghemite nano-adsorbents: Thermodynamics and kinetics investigations Colloid and Interface Science Communications 36 100263  May 2020
A. K. De, S. Majumdar, S. Pal, S. Kumar, Indrajit Sinha* Zn doping induced band gap widening of Ag2O nanoparticles Journal of Alloys and Compounds 832 154127 August
S. Pal, S. Kumar, A. Verma, A. Kumar, T. Ludwig, M. Frank, S. Mathur, R. Prakash, Indrajit Sinha* Development of magnetically recyclable visible light photocatalysts for hydrogen peroxide production Materials Science in Semiconductor Processing 112 105024 June
P. Verma, S. Pal, S. Chauhan, A. Mishra, Indrajit Sinha, S. Singh, V. Srivastava Starch functionalized magnetite nanoparticles: A green, biocatalyst for one-pot multicomponent synthesis of imidazopyrimidine derivatives in aqueous medium under ultrasound irradiation Journal of Molecular Structure 1203 127410  5 March 2020
Alkadevi Verma, R. K. Gupta,
M. Shukla,
M. Malviya and Indrajit Sinha*
Ag-Cu bimetallic nanoparticles as efficient oxygen reduction reaction electrocatalysts in alkaline media Journal of Nanoscience & Nanotechnology 20 1765-1772 2020
Sunil Kumar, Shaili Pal, Jyoti Kuntail and Indrajit Sinha* Curcumin functionalized CuO/Ag nanocomposite: Efficient visible light Z-scheme photocatalyst for methyl orange degradation Environmental Nanotechnology, Monitoring and Management 12 100236
December 2019
Yash Manoj Jain, Jyoti Kuntail, Ashim K Mukherjee, and Indrajit Sinha* Computational insight into the mechanism of
arsenous acid adsorption on magnetite (311) surface
Industrial & Engineering Chemistry Research 58 (41) 19197-19201 September2019
Sunil Kumar, Shaili Pal, Jyoti Kuntail, Arup Kumar De, and Indrajit Sinha* Construction of a Visible Light Z-scheme Photocatalyst:
Curcumin Functionalized Cu2O/Ag Nanocomposites
ChemistrySelect 4 10709– 10718 September 2019
B. Kumar, Jyoti Kuntail, D. K. Verma, R B. Rastogi, Indrajit Sinha Mechanism of triboactivity of Schiff bases: Experimental and molecular dynamics simulations studies Journal of Molecular Liquids
289 111171
September 2019
J. Kuntail, Y. M. Jain, M. Shukla and Indrajit Sinha* Adsorption mechanism of phenol, p-chlorophenol, and p-nitrophenol on magnetite surface: A molecular dynamics study Journal of Molecular Liquids 288 111053 15th August 2019
P. Nayak, S. Kumar, Indrajit Sinha* and K. K. Singh ZnO/CuO nanocomposites from recycled printed circuit board: preparation and photocatalytic properties Environmental Science and Pollution Research 26 16279-16288
June 2019
Alkadevi Verma and Indrajit Sinha* Visible-light plasmonic enhancement of catalytic activity of silver nanoparticles Journal of Nanoscience and Nanotechnology 19 5130-5141 August 2019

*Corresponding author
Total Number of Research Publications (in Journals, Book Chapters and Peer Reviewed Conference Proceedings): 78
Google Scholar Link:
Researchgate Link: 

Current Ph.D. students 

Name of the
PhD Research Student
Year of Admission Research Area
Arup Kumar De July 2017 Experimental and computational approach to doped photocatalyst development
Neha Jatav Dec 2017 Photocatalytic heterostructures 
Anshu Shrivastava July 2019 Molecular dynamics simulations for understanding adsorption and catalytic mechanisms
Neha Kamal July 2019 Catalysts for glycerol oxidation
Nivedita Singh Dec 2019 Doped photocatalysts
Uttam Kumar July 2020 Heterojunction photocatalysts (BRNS sponsored project fellow)


Ph.D. completed
S. No. Name of the candidate Title of the Thesis Year Supervisor/Co-supervisor
6. Jyoti Kuntail Adsorption and Catalysis on Magnetite, Graphene Oxide and their Composites 2021 Supervisor
5.  Shaili Pal Iron oxide based p-n heterojunction photocatalysts 2020 Supervisor
4. Sunil Kumar Z-scheme Photocatalytic Properties of Curcumin Functionalized Nanocomposites 2019 Supervisor
3. Alkadevi Verma Catalytic properties of nanomaterials based on Ag, Cu and their bimetallics 2017 Supervisor
2.  P. N. Singh Studies on adsorption and catalytic properties of starch functionalized iron oxide nanoparticles 2016 Co-supervisor
1. Manjeet Singh Synthesis of Ag, Cu, and Ag-Cu nanoparticles in presence of different stabilizers: Aggregation and LSPR studies 2010 Supervisor

NPDF Post-doctoral Fellow: Dr. Madhulata Shukla (2017)


Integrating computational and experimental approaches for better adsorbent and catalyst/photocatalyst development
We use classical molecular dynamics simulations and DFT calculations to understand adsorption/catalysis/photocatalysis mechanisms.
- The above is used in conjunction with extensive experimental investigations.

Recent Book Chapters Published (2017 onwards)
S.No. Author(s) Title Publication details Publisher
3. Indrajit Sinha* and Arup Kumar De “An overview of synthesis techniques for preparing doped
Photocatalysts”, Chapter 1 in book entitled “Nano-Materials as
Photocatalysts for
Degradation of
Environmental Pollutants
Challenges and Possibilities”
Paperback ISBN: 9780128185988
DOI: 10.1016/B978-0-12-818598-8.00001-8
Imprint: Elsevier
Published Date: 2nd December 2019
2. Alkadevi Verma, Madhulata Shukla and Indrajit Sinha* In book entitled: Nanocatalysts
Chapter 1. Salient Features of Nanocatalysis
DOI:10.5772/intechopen.86209 Publisher: Intech Open
July 31st 2019
1. Madhulata Shukla and Indrajit Sinha In book entitled: DFT Calculations Chapter 7 : Catalytic activation of PVP-stabilized Gold/Silver Cluster on p-nitrophenol reduction: A DFT calculation Publisher: Intech Open
May 31st 2018


Books Edited
of the Book
Publisher and publication details
Nanocatalysts Published: July 31st 2019
ISBN: 978-1-78984-160-2
Print ISBN: 978-1-78984-159-6
eBook (PDF) ISBN: 978-1-78985-046-8
Copyright year: 2019
S. No. Sponsoring Agency Title Fund sanctioned Period PI/Coordinator
1. BRNS Development of magnetically recyclable visible light photocatalysts for H2O2 production. Rs. 34.05 Lakh 2019-2022 PI
2. AICTE Quick revision of the Model Curriculum in Undergraduate Engineering ....AICTE colleges Rs. 11.52 Lakhs 2017 Overall Coordinator
3.  MHRD GIAN workshop Nanochemistry: From preorganized molecular architectures to Functional Materials $8000 December 2016 Coordinator
4. IIT(BHU) Institute Research Project Ag, Cu and Ag-Cu
nanoparticle catalyzed p-nitrophenol reduction reaction: Theoretical and experimental
Rs. 15 Lakhs 2016 PI
5. UGC-UPE Focused Area I of UGC UPE scheme Synthesis of (Ag-Cu) bimetallic/alloy nanostructures: Aggregation and LSPR studies Rs. 0.825 Lakh 2013 PI
6. SERC-DST Young Scientist Fast Track project Simulation of microstructural evolution .... Rs. 4.26 Lakhs 2003-2006 PI