Search Results - "Mavrikakis, Manos"

Bismuthene for highly efficient carbon dioxide electroreduction reaction by Yang, Fa, Elnabawy, Ahmed O., Schimmenti, Roberto, Song, Ping, Wang, Jiawei, Peng, Zhangquan, Yao, Shuang, Deng, Ruiping, Song, Shuyan, Lin, Yue, Mavrikakis, Manos, Xu, Weilin

“…Bismuth (Bi) has been known as a highly efficient electrocatalyst for CO 2 reduction reaction. Stable free-standing two-dimensional Bi monolayer (Bismuthene)…”
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Density functional theory studies of HCOOH decomposition on Pd(111) by Scaranto, Jessica, Mavrikakis, Manos

“…The investigation of formic acid (HCOOH) decomposition on transition metal surfaces is important to derive useful insights for vapor phase catalysis involving…”
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Computational Methods in Heterogeneous Catalysis by Chen, Benjamin W. J, Xu, Lang, Mavrikakis, Manos

“…The unprecedented ability of computations to probe atomic-level details of catalytic systems holds immense promise for the fundamentals-based bottom-up design…”
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Site-dependent reactivity of MoS2 nanoparticles in hydrodesulfurization of thiophene by Salazar, Norberto, Rangarajan, Srinivas, Rodríguez-Fernández, Jonathan, Mavrikakis, Manos, Lauritsen, Jeppe V.

“…The catalytically active site for the removal of S from organosulfur compounds in catalytic hydrodesulfurization has been attributed to a generic site at an…”
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Eliminating dissolution of platinum-based electrocatalysts at the atomic scale by Lopes, Pietro P., Li, Dongguo, Lv, Haifeng, Wang, Chao, Tripkovic, Dusan, Zhu, Yisi, Schimmenti, Roberto, Daimon, Hideo, Kang, Yijin, Snyder, Joshua, Becknell, Nigel, More, Karren L., Strmcnik, Dusan, Markovic, Nenad M., Mavrikakis, Manos, Stamenkovic, Vojislav R.

“…A remaining challenge for the deployment of proton-exchange membrane fuel cells is the limited durability of platinum (Pt) nanoscale materials that operate at…”
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Mechanistic Study of Nitric Oxide Reduction by Hydrogen on Pt(100) (I): A DFT Analysis of the Reaction Network by Bai, Yunhai, Mavrikakis, Manos

“…Periodic, self-consistent density functional theory (DFT-GGA, PW91) calculations are used to study the reaction mechanism for nitric oxide (NO) reduction by…”
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Thermodynamics Perspective on the Stepwise Conversion of Methane to Methanol over Cu-Exchanged SSZ-13 by Göltl, Florian, Bhandari, Saurabh, Mavrikakis, Manos

“…Transition-metal exchanged zeolites are known to convert methane to methanol with high selectivity, in a stepwise process, involving exposure to oxidants,…”
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Active sites and mechanisms for H₂O₂ decomposition over Pd catalysts by Plauck, Anthony, Stangland, Eric E., Dumesic, James A., Mavrikakis, Manos

“…A combination of periodic, self-consistent density functional theory (DFT-GGA-PW91) calculations, reaction kinetics experiments on a SiO₂-supported Pd…”
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Physical Transformations of Noble-Metal Nanocrystals upon Thermal Activation by Lyu, Zhiheng, Chen, Ruhui, Mavrikakis, Manos, Xia, Younan

“…ConspectusThe last two decades have witnessed the successful development of noble-metal nanocrystals with well-controlled properties for a variety of…”
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Trends in Formic Acid Decomposition on Model Transition Metal Surfaces: A Density Functional Theory study by Herron, Jeffrey A, Scaranto, Jessica, Ferrin, Peter, Li, Sha, Mavrikakis, Manos

“…We present a first-principles, self-consistent periodic density functional theory (PW91-GGA) study of formic acid (HCOOH) decomposition on model (111) and…”
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Structure Sensitivity of Methanol Electrooxidation on Transition Metals by Ferrin, Peter, Mavrikakis, Manos

“…We have investigated the structure sensitivity of methanol electrooxidation on eight transition metals (Au, Ag, Cu, Pt, Pd, Ir, Rh, and Ni) using periodic,…”
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Catalytically active Au-O(OH)x-species stabilized by alkali ions on zeolites and mesoporous oxides by Yang, Ming, Li, Sha, Wang, Yuan, Herron, Jeffrey A., Xu, Ye, Allard, Lawrence F., Lee, Sungsik, Huang, Jun, Mavrikakis, Manos, Flytzani-Stephanopoulos, Maria

“…We report that the addition of alkali ions (sodium or potassium) to gold on KLTL-zeolite and mesoporous MCM-41 silica stabilizes mononuclear gold in…”
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On the Mechanism of Low-Temperature Water Gas Shift Reaction on Copper by Gokhale, Amit A, Dumesic, James A, Mavrikakis, Manos

“…Periodic, self-consistent density functional theory (DFT-GGA) calculations are used to investigate the water gas shift reaction (WGSR) mechanism on Cu(111)…”
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Direct time-domain observation of attosecond final-state lifetimes in photoemission from solids by Tao, Zhensheng, Chen, Cong, Szilvási, Tibor, Keller, Mark, Mavrikakis, Manos, Kapteyn, Henry, Murnane, Margaret

“…Attosecond spectroscopic techniques have made it possible to measure differences in transport times for photoelectrons from localized core levels and…”
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Chloroform Hydrodechlorination on Palladium Surfaces: A Comparative DFT Study on Pd(111), Pd(100), and Pd(211) by Xu, Lang, Bhandari, Saurabh, Chen, Jiming, Glasgow, Jonathan, Mavrikakis, Manos

“…Palladium has been shown to be an effective catalyst for chloroform hydrodechlorination, which serves as a promising treatment method for industrial chloroform…”
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Ab initio molecular dynamics of solvation effects on reactivity at electrified interfaces by Herron, Jeffrey A., Morikawa, Yoshitada, Mavrikakis, Manos

“…Using ab initio molecular dynamics as implemented in periodic, self-consistent (generalized gradient approximation Perdew–Burke–Ernzerhof) density functional…”
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Atomistic insights into the nucleation and growth of platinum on palladium nanocrystals by Gao, Wenpei, Elnabawy, Ahmed O., Hood, Zachary D., Shi, Yifeng, Wang, Xue, Roling, Luke T., Pan, Xiaoqing, Mavrikakis, Manos, Xia, Younan, Chi, Miaofang

“…Despite the large number of reports on colloidal nanocrystals, very little is known about the mechanistic details in terms of nucleation and growth at the…”
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CO activation pathways and the mechanism of Fischer–Tropsch synthesis by Ojeda, Manuel, Nabar, Rahul, Nilekar, Anand U., Ishikawa, Akio, Mavrikakis, Manos, Iglesia, Enrique

“…CO activation occurs predominantly by reaction with chemisorbed hydrogen before C–O bond cleavage with preferential rejection of oxygen as water on Fe and Co…”
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Adsorption and Dissociation of O2 on Gold Surfaces:  Effect of Steps and Strain by Xu, Ye, Mavrikakis, Manos

“…The activation of dioxygen via dissociation on strained and stepped gold surfaces has been studied using periodic self-consistent (GGA-PW91) density functional…”
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Anionic Single-Atom Catalysts for CO Oxidation: Support-Independent Activity at Low Temperatures by Kropp, Thomas, Lu, Zhuole, Li, Zhao, Chin, Ya-Huei Cathy, Mavrikakis, Manos

“…We study 14 atomically dispersed transition metals on halite-type oxides (MeO, Me = Fe, Mg, Mn, and Ni) using periodic density functional theory calculations…”
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