@article {48259,
	title = {Investigation of the effect of zeolite supports and the role of W-species for one-pot catalytic conversion of cellulose to ethylene glycol: theoretical \& experimental studies.},
	journal = {Chemistry-An Asian Journal},
	volume = {18},
	year = {2023},
	month = {FEB },
	type = {Article},
	abstract = {<p>
	Endeavors were made to study the influence of various zeolite (HY, NaY, NaZSM-5 and HZSM-5) supports with (Al)-Ni-W metal combination catalysts for the ethylene glycol (EG) production, selectively from cellulose. From the experimental results ZSM-5 (NaZSM-5/73.3\% \&amp; HZSM-5/67.7\%) support is superior over HY \&amp; NaY support in selective EG production from cellulose. It was understood that W- species with oxygen vacancies (WO3-x, XPS analysis) plays an important role in producing the glycolaldehyde (GA) intermediate (via C-C cleavages), which on hydrogenation over Ni- sites selectively produce EG. Further, the studies based on the Density Functional Theory (DFT) were conducted to substantiate the involvement of the WO3-x species in the reaction. The adsorption energies and structural changes establish that the C-2-C-3 bond of the glucose elongates and thereby activates on adsorbing to WO3-x sites supporting the formation of GA. Activation of GA on Ni- sites is distinguished by an increase of 0.1 angstrom in C=O bond length, which facilitates the hydrogenation of C=O resulting in EG. The reaction pathway is explained through an analysis of CDD and DOS.</p>
},
	keywords = {Cellulose hydrogenolysis, DFT studies, ethylene glycol, zeolites},
	issn = {1861-4728},
	doi = {10.1002/asia.202201202},
	author = {Sreekantan, Sreejith and Singh, Chandrodai Pratap and Krishnamurty, Sailaja and Marimuthu, Banu}
}
@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}
}
