@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 {48953,
	title = {Tailoring COFs: transforming nonconducting 2D layered COF into a conducting quasi-3D architecture via interlayer knitting with polypyrrole},
	journal = {Journal of the American Chemical Society},
	volume = {146},
	year = {2023},
	month = {DEC},
	pages = {487-499},
	type = {Journal Article},
	abstract = {<p>Improving the electronic conductivity and the structural robustness of covalent organic frameworks (COFs) is paramount. Here, we covalently cross-link a 2D COF with polypyrrole (Ppy) chains to form a quasi-3D COF. The 3D COF shows well-defined reflections in the SAED patterns distinctly indexed to its modeled crystal structure. This knitting of 2D COF layers with conjugated polypyrrole units improves electronic conductivity from 10(-9) to 10(-2 )S m(-1). This conductivity boost is affirmed by the presence of density of states near the Fermi level in the 3D COF, and this elevates the COF{\textquoteright}s valence band maximum by 0.52 eV with respect to the parent 2D pyrrole-functionalized COF, which agrees well with the opto-electro band gaps. The extent of HOMO elevation suggests the predominant existence of a polaron state (radical cation), giving rise to a strong EPR signal, most likely sourced from the cross-linking polypyrrole chains. A supercapacitor devised with COF20-Ppy records a high areal capacitance of 377.6 mF cm(-2), higher than that of the COF loaded with noncovalently linked polypyrrole chains. Thus, the polypyrrole acts as a {\textquoteleft}{\textquoteleft}conjugation bridge{\textquoteright}{\textquoteright} across the layers, lowering the band gap and providing polarons and additional conduction pathways. This marks a far-reaching approach to converting many 2D COFs into highly ordered and conducting 3D ones.</p>
},
	keywords = {covalent organic frameworks, Electrical conductivity},
	issn = {0002-7863},
	doi = {10.1021/jacs.3c09937},
	author = {Jain, Chitvan and Kushwaha, Rinku and Rase, Deepak and Shekhar, Pragalbh and Shelke, Ankita and Sonwani, Disha and Ajithkumar, Thalasseril G. and Vinod, Chathakudath Prabhakaran and Vaidhyanathan, Ramanathan}
}
