Shyama Mandal

All Publications

• Sintering Mechanism of Pt/Al₂O₃ in Complex Emission Gases Elucidated via <i>In Situ</i> Environmental STEM ACS MATERIALS LETTERS Smith, J., Liccardo, G., Cendejas, M. C., Stone, M., Mandal, S., Abild-Pedersen, F., Cargnello, M., Chi, M. 2024

  View details for DOI 10.1021/acsmaterialslett.4c00422

  View details for Web of Science ID 001281960500001

• Machine learning-based screening of Mn-PNP catalysts for the CO₂ reduction reaction using a region-wise ligand-encoded feature matrix ENERGY ADVANCES Das, A., Roy, D., Mandal, S., Pathak, B. 2024

  View details for DOI 10.1039/d3ya00520h

  View details for Web of Science ID 001198780500001

• Unravelling CO2 Reduction Reaction Intermediates on High Entropy Alloy Catalysts: An Interpretable Machine Learning Approach To Establish Scaling Relations. Chemistry (Weinheim an der Bergstrasse, Germany) Roy, D., Charan Mandal, S., Das, A., Pathak, B. 2023: e202302679

  Abstract

  Establishment of a scaling relation among the reaction intermediates is highly important but very much challenging on complex surfaces, such as surfaces of high entropy alloys (HEAs). Herein, we designed an interpretable machine learning (ML) approach to establish a scaling relation among CO2 reduction reaction (CO2 RR) intermediates adsorbed at the same adsorption site. Local Interpretable Model-Agnostic Explanations (LIME), Accumulated Local Effects (ALE), and Permutation Feature Importance (PFI) are used for the global and local interpretation of the utilized black box models. These methods were successfully applied through an iterative way and validated on CuCoNiZnMg and CuCoNiZnSnbased HEAs data. Finally, we successfully predicted adsorption energies of *H2 CO (MAE: 0.24 eV) and *H3 CO (MAE: 0.23 eV) by using the *HCO training data. Similarly, adsorption energy of *O (MAE: 0.32 eV) is also predicted from *H training data. We believe that our proposed method can shift the paradigm of state-of-the-art ML in catalysis towards better interpretability.

  View details for DOI 10.1002/chem.202302679

  View details for PubMedID 37966848

• Classification of Adsorbed Hydrocarbons Based on Bonding Configurations of the Adsorbates and Surface Site Stabilities ACS CATALYSIS Mandal, S., Abild-Pedersen, F. 2023: 13663-13671

  View details for DOI 10.1021/acscatal.3c03239

  View details for Web of Science ID 001082678300001

• Organic additive for the selective C-2-product formation on Cu(100): a density functional theory mechanistic study CATALYSIS SCIENCE & TECHNOLOGY Das, A., Mandal, S., Pathak, B. 2023

  View details for DOI 10.1039/d3cy00857f

  View details for Web of Science ID 001050192200001

• Energy level alignments between organic and inorganic layers in 2D layered perovskites: conjugation vs. substituent. Nanoscale Mahal, E., Mandal, S. C., Roy, D., Pathak, B. 2023

  Abstract

  2D layered hybrid perovskites have attracted huge attention due to their interesting optoelectronic properties and chemical flexibility. Depending upon their electronic structures and properties, these materials can be utilised in various optoelectronic devices like photovoltaics, LEDs and so on. In this context, study of the excited energy levels of the organic spacers can help us to align the excited energy levels of the organic unit with the excitonic level of the inorganic unit according to the requirement of a particular optoelectronic device. We have explored the role of 3-phenyl-2-propenammonium on the electronic structure of a perovskite containing this cation as a spacer. Our results clearly demonstrate the active participation of conjugated ammonium spacers in the electronic structure of a perovskite. Also, we have considered a variety of amines to identify the best alignment with common inorganic units and studied the role of substituents and conjugation on the energy level alignment. Placing the triplet excited level of an organic spacer below the lowest excitonic level of the inorganic unit can induce energy transfer from the inorganic to organic unit, finally resulting in phosphorescence emission. We have shown that the triplet energy level of 3-anthracene-2-propeneamine/3-pyrene-2-propeneamine can be tuned in such a way that there can be an excitonic energy transfer from the Pb2I7/PbI4 inorganic unit-based perovskites. Therefore, perovskite material with such combinations of organic spacer cations will be very useful for light emission applications.

  View details for DOI 10.1039/d3nr01105d

  View details for PubMedID 37067050

• Subsurface Li Monolayer on Cu(111) Surfaces for Upgrading Ethanol to n-Butanol: A Computational Study ACS APPLIED NANO MATERIALS Pathak, B., Tiwari, M., Mandal, S., Das, A. 2023

  View details for DOI 10.1021/acsanm.2c05126

  View details for Web of Science ID 000954009100001

• Ga and Zn Atom-Doped CuAl2O4(111) Surface-Catalyzed CO2 Conversion to Dimethyl Ether: Importance of Acidic Sites JOURNAL OF PHYSICAL CHEMISTRY C Pathak, B., Das, A., Mandal, S., Das, S. 2022; 126 (51): 21628-21637

  View details for DOI 10.1021/acs.jpcc.2c07240

  View details for Web of Science ID 000899456900001