@article {46771,
	title = {Tweaking palladium electronic structure to attain oxygen reduction activity superior to platinum/C},
	journal = {ACS Applied Energy Materials},
	volume = {3},
	year = {2020},
	month = {JUL},
	pages = {6127-6132},
	type = {Article},
	abstract = {<p>Enhancing oxygen reduction (ORR) activity through alloying is crucial to improve the performance of a fuel-cell catalysts. In this work, we have studied the alloying effects of 4f rare-earth (RE) metals with palladium. The modified catalyst exhibits better activity (E-onset = 1 V and E-1/2 = 0.88 V) and higher selectivity toward H2O (similar to 97\%) compared to the state-of-the-art catalysts due to complete dissociation of O-2. Hirshfeld charge analysis and 2D-electron localization function reveal improved adsorbate-adsorbent interaction on the catalyst surface. This work paves a strategy to design highly selective non-Pt-based catalysts for the ORR by controlling electronic structures and surface oxide formation.</p>
},
	keywords = {d-band center, DFT calculation, durability, EuPd, oxygen reduction reaction, YbPd},
	issn = {2574-0962},
	doi = {10.1021/acsaem.0c01241},
	author = {Sarma, Saurav Ch. and Kaja, Sai Manoj and Mishra, Vidyanshu and Vinod, Chathakudath Prabhakaran and Peter, Sebastian C.}
}
@article {48181,
	title = {Tuning the hybridization and charge polarization in metal nanoparticles dispersed over Schiff base functionalized SBA-15 enhances CO2 capture and conversion to formic acid},
	journal = {Journal of Materials Chemistry A},
	volume = {10},
	year = {2022},
	month = {SEP},
	pages = {18354-18362},
	type = {Article},
	abstract = {<p>
	Different Schiff base functionalized SBA-15 materials were synthesized through condensation reactions between 3-aminopropyltriethoxysilane (APTES) and different aldehydes (glutaraldehyde and butyraldehyde) over a mesoporous silica, SBA-15 (APTES-GLU/SBA-15 and APTES-BUT/SBA-15). Both static and dynamic experiments have been used for testing the CO2 capture efficiency of these materials. The hybridization of the N atom in APTES has been tuned from sp(3) to sp(2) upon condensation facilitating optimum CO2 capture in the direct synthesis of APTES-GLU/SBA-15. The undesirable oxides of nitrogen have been removed during the synthesis process to improve the CO2 capture efficiency. These materials were employed as supports for Pd-Ag and Pd-Ni bimetallic systems for the selective conversion of the captured CO2 to formic acid (FA) in 0.5 M KHCO3 solution. The Pd-Ni catalyst system exhibited enhanced CO2 to FA conversion activity compared to other heterogeneous systems, which is similar to 4 times better than that of the Pd-Ag system in this study. The X-ray absorption studies over the catalyst material confirmed that the relatively electron-deficient Ni in Pd-Ni compared to Ag in Pd-Ag favoured higher charge polarization between the metals in the Pd-Ni system enhancing the CO2 to FA conversion. The experimental observations are well supported by the DFT calculations.</p>
},
	issn = {2050-7488},
	doi = {10.1039/d2ta03690h},
	author = {Cherevotan, Arjun and Ray, Bitan and Yadav, Anish and Bagchi, Debabrata and Singh, Ashutosh Kumar and Riyaz, Mohd and Churipard, Sathyapal R. and Naral, Vinay and Kaur, Komalpreet and Gautam, Ujjal K. and Vinod, Chathakudath P. and Peter, Sebastian C.}
}
