P
Peilin Liao
Researcher at Purdue University
Publications - 50
Citations - 4307
Peilin Liao is an academic researcher from Purdue University. The author has contributed to research in topics: Catalysis & Density functional theory. The author has an hindex of 21, co-authored 47 publications receiving 3209 citations. Previous affiliations of Peilin Liao include Columbia University & Princeton University.
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Journal ArticleDOI
Destruction of chemical warfare agents using metal–organic frameworks
Joseph E. Mondloch,Michael J. Katz,William C. Isley,Pritha Ghosh,Peilin Liao,Wojciech Bury,George W. Wagner,Morgan G. Hall,Jared B. DeCoste,Gregory W. Peterson,Randall Q. Snurr,Christopher J. Cramer,Joseph T. Hupp,Omar K. Farha +13 more
TL;DR: A carefully chosen metal-organic framework (MOF) material featuring high porosity and exceptional chemical stability that is extraordinarily effective for the degradation of nerve agents and their simulants is reported.
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Water Oxidation on Pure and Doped Hematite (0001) Surfaces: Prediction of Co and Ni as Effective Dopants for Electrocatalysis
TL;DR: This work performs periodic density functional theory + U calculations for the water oxidation reaction on the fully hydroxylated hematite (0001) surface and shows that moderately charged O anions give rise to smaller overpotentials.
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First principles scheme to evaluate band edge positions in potential transition metal oxide photocatalysts and photoelectrodes
Maytal Caspary Toroker,Dalal K. Kanan,Nima Alidoust,Leah Y. Isseroff,Peilin Liao,Emily A. Carter +5 more
TL;DR: First principles quantum mechanics calculations of the band edge positions in five transition metal oxides are presented and the feasibility of using these materials in photoelectrochemical cells that produce fuels, including hydrogen, methane, methanol, and formic acid is discussed.
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Interfacing nickel nitride and nickel boosts both electrocatalytic hydrogen evolution and oxidation reactions.
TL;DR: In this paper, the authors report that interface engineering of Ni3N and Ni results in a unique Ni3Ni/Ni electrocatalyst which exhibits exceptional HER/HOR activities in aqueous electrolytes.
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Rotationally invariant ab initio evaluation of Coulomb and exchange parameters for DFT+U calculations
TL;DR: The new technique employs a relationship between U and J and the Coulomb and exchange integrals evaluated using the entire set of UHF molecular orbitals (MOs) for the system, eliminating the difficulty in selecting unambiguously the MOs that correspond to localized states.