@article {47759,
	title = {Facile fabrication of nano silver phosphate on B-doped g-C3N4: an excellent p-n heterojunction photocatalyst towards water oxidation and Cr (VI) reduction},
	journal = {Journal of Alloys and Compounds},
	volume = {898},
	year = {2022},
	month = {MAR},
	pages = {162853},
	type = {Article},
	abstract = {A photostable Ag3PO4/BCN type-II p-n heterojunction has been demonstrated by loading nano Ag3PO4 on B-doped g-C3N4 nanosheet (BCN). The photocatalysts were successfully characterized by various physicochemical techniques and their photocatalytic activities were tested towards the water oxidation reaction to produce oxygen and Cr (VI) reduction under visible light. The HRTEM confirms Ag3PO4 with a particle size of 15 nm has been deposited on BCN to construct a p-n heterojunction. The BCNS-50 absorbs more visible light in the solar spectrum as compared to other catalyst, demonstrating the ability to generate 587 mu mol h(-1)g(-1) O-2 and reduces 98\% of 20 ppm Cr (VI) solution in 1 h. The lower PL intensity as well as lower arc value in case of BCNS-50 suggests the maximum e-h separation and lower charge transfer resistance across the semiconductor/electrolyte interface. The BCN sheet provides a compact heterojunction where the oxidation peak of Ag3PO4 decreases gradually and disappear in case of BCNS-50 suggesting the enhance stability of Ag3PO4 in the heterojunction. BCNS-50 could able to produce -139 and 3087.5 mu A photocurrent both in cathodic and anodic direction which is approximately 7 and 2.4 folds higher as compared to nano Ag3PO4. The generation of photocurrent in both cathodic and anodic direction confirms the formation of p-n heterojunction which further supported by Mott-Schottky analysis. Furthermore the construction of the p-n heterojunction is verified via Mott-Schottky study. DFT calculation explains the contribution of various atomic orbital of Ag3PO4 and BCN towards the formation of hybrid orbital in the heterojunction and the path for charge delocalization between them. This work may provide a limelight and alternative pathway for enhanced photocatalytic performance on construction of the p-n heterojunction in a simple way. (C) 2021 Elsevier B.V. All rights reserved.},
	keywords = {Cr (VI) reduction, Density functional theory, Interfacial zone, p-n heterojunction, Photocatalyst, Water oxidation},
	issn = {0925-8388},
	doi = {10.1016/j.jallcom.2021.162853},
	author = {Sahoo, Mitarani and Babu, Pradeepta and Singh, Chandrodai Pratap and Krishnamurty, Sailaja and Parida, Kulamani}
}
@article {48268,
	title = {Chemically modified graphene sheets as potential sensors for organophosphate compounds(pesticide): A DFT study},
	journal = {Applied Surface Science},
	volume = {619},
	year = {2023},
	month = {MAY},
	pages = {156745},
	type = {Article},
	abstract = {<p>
	Owing to the extensive use of pesticides in agriculture and the threat posed to the environment and humankind, attention is drawn toward the need for its remediation from various sources, in particular from water. The adsorption characteristics of hydrophobic graphene and its BN doped counterparts are evaluated using DFT methodology, to assess their sensing potential towards notable pesticide molecules (Organophosphate pesticides (OPs) such as chlorpyriphos, parathion, methyl-parathion, and fenitrothion). To accomplish this, various elec-tronic properties such as band structure, DOS, Bader charge analysis, and CDD have been calculated. Interest-ingly, exothermic interactions (-0.1 eV to-2 eV) have been noted for all the OPs with NB doped single vacancy defect induced graphene surfaces. With an exception of FTN, all the other OPs showed significant changes in the electronic properties of surfaces as apparent from the change in band gap and nature of the band from indirect to direct. The appreciable adsorption energy, higher charge transfer, and notable variation in the band gap are the decisive factors behind the strong interaction exhibited by NB doped surfaces especially dg-(NB-2)2 (except FTN). These findings demonstrate the suitability of NB doped single vacancy defect induced graphene sheets for the detection of the studied OPs.</p>
},
	keywords = {Adsorption, BN doped graphene surfaces, Charge density difference, Density functional theory, Organophosphate pesticides},
	issn = {0169-4332},
	doi = {10.1016/j.apsusc.2023.156745},
	author = {Shivankar, Bhavana R. and Singh, Chandrodai Pratap and Krishnamurty, Sailaja}
}
@article {49362,
	title = {Indazole-5-amine (AIA) as competing corrosion coating to Benzotriazole (BTAH) at the interface of Cu: A DFT and BOMD case study},
	journal = {Computational and Theoretical Chemistry},
	volume = {1239},
	year = {2024},
	month = {SEP},
	pages = {114762},
	type = {Article},
	abstract = {<p>
	This study compares three organic compounds-benzotriazole (BTAH), imidazole (IM), and indazole-5-amine (AIA)-as corrosion inhibitors for copper substrates. Using Density Functional Theory (DFT) and Born-Oppenheimer Molecular Dynamics (BOMD) calculations, it identifies AIA as a promising and cost-effective alternative to the toxic BTAH. The adsorption strength on Cu(1 0 0) surfaces is ranked AIA\&gt;BTAH\&gt;IM for both neutral and deprotonated forms. These findings are supported by electronic parameter studies, including Bader charge analysis, density of states (DOS), charge density differences (CDD), and frontier molecular orbital analysis. AIA shows the best adsorption in a parallel orientation at the top site. Packing studies reveal that hydrogen bonding stabilizes the interaction energies within self-assembled AIA aggregates. Organometallic complexation studies reveal that deprotonated BTAH exhibits higher interaction energy with a single Cu atom compared to AIA when bonded through the carbon end, consistent with the findings from BOMD studies. However, on periodic Cu surfaces, AIA outperforms BTAH molecules as seen from adsorption energies. This investigation highlights AIA{\textquoteright}s potential as a superior and more economical corrosion inhibitor for copper.</p>
},
	keywords = {Adsorption, Born-Oppenheimer molecular dynamics, Corrosion inhibition, Density functional theory, Indazole derivatives},
	issn = {2210-271X},
	doi = {10.1016/j.comptc.2024.114762},
	author = {Samal, Pragnya Paramita and Singh, Chandrodai Pratap and Tiwari, Shivani and Shah, Vaishali and Krishnamurty, Sailaja}
}
