Zobrazeno 1 - 10
of 266
pro vyhledávání: '"Jeffrey Greeley"'
Autor:
Gaurav Deshmukh, Noah J. Wichrowski, Nikolaos Evangelou, Pushkar G. Ghanekar, Siddharth Deshpande, Ioannis G. Kevrekidis, Jeffrey Greeley
Publikováno v:
npj Computational Materials, Vol 10, Iss 1, Pp 1-11 (2024)
Abstract Machine learning models with uncertainty quantification have recently emerged as attractive tools to accelerate the navigation of catalyst design spaces in a data-efficient manner. Here, we combine active learning with a dropout graph convol
Externí odkaz:
https://doaj.org/article/0ca011206129467fb1de112452a4a9a2
Publikováno v:
Nature Communications, Vol 13, Iss 1, Pp 1-12 (2022)
A combination of electronic structure calculations and machine learning strategies is developed to predict structures of complex heterogeneous catalysts in realistic environments, yielding new opportunities for optimization for energy applications.
Externí odkaz:
https://doaj.org/article/9d8482e3889c4f418b6c0a72e09f3021
Publikováno v:
Nature Communications, Vol 13, Iss 1, Pp 1-9 (2022)
This study demonstrates how reaction network characterization can be performed on heterogeneous catalytic surfaces predictively, rather than retrospectively, using automated exploration algorithms on an ethylene oligomerization exemplar reaction.
Externí odkaz:
https://doaj.org/article/6eed742f67c34e8f985df8d55f7c93ed
Autor:
Arunima Saxena, Ravi Joshi, Ranga Rohit Seemakurthi, Elsa Koninckx, Linda J. Broadbelt, Jeffrey Greeley, Rajamani Gounder
Publikováno v:
ACS Engineering Au, Vol 2, Iss 1, Pp 12-16 (2021)
Externí odkaz:
https://doaj.org/article/4c405bbf649544e5939fe90a76528a5e
Autor:
Nicole J. LiBretto, Yinan Xu, Aubrey Quigley, Ethan Edwards, Rhea Nargund, Juan Carlos Vega-Vila, Richard Caulkins, Arunima Saxena, Rajamani Gounder, Jeffrey Greeley, Guanghui Zhang, Jeffrey T. Miller
Publikováno v:
Nature Communications, Vol 12, Iss 1, Pp 1-9 (2021)
Silica-supported, single site, main group Zn(II) and Ga(III) ions catalyze ethylene and propylene oligomerization. Here, experimental and theoretical evidence suggests a Cossee-Arlman reaction mechanism similar to that for transition metal catalysts.
Externí odkaz:
https://doaj.org/article/0883a7441fb2463d8acac813c97935cd
Autor:
Fabio Dionigi, Zhenhua Zeng, Ilya Sinev, Thomas Merzdorf, Siddharth Deshpande, Miguel Bernal Lopez, Sebastian Kunze, Ioannis Zegkinoglou, Hannes Sarodnik, Dingxin Fan, Arno Bergmann, Jakub Drnec, Jorge Ferreira de Araujo, Manuel Gliech, Detre Teschner, Jing Zhu, Wei-Xue Li, Jeffrey Greeley, Beatriz Roldan Cuenya, Peter Strasser
Publikováno v:
Nature Communications, Vol 11, Iss 1, Pp 1-10 (2020)
NiFe and CoFe layered double hydroxides are among the most active electrocatalysts for the alkaline oxygen evolution reaction. Here, by combining operando experiments and rigorous DFT calculations, the authors unravel their active phase, the reaction
Externí odkaz:
https://doaj.org/article/f76f63f939ac4a989833be814bba62da
Autor:
Sungsik Lee, Avik Halder, Glen A. Ferguson, Sönke Seifert, Randall E. Winans, Detre Teschner, Robert Schlögl, Vasiliki Papaefthimiou, Jeffrey Greeley, Larry A. Curtiss, Stefan Vajda
Publikováno v:
Nature Communications, Vol 10, Iss 1, Pp 1-9 (2019)
Current oxidative dehydrogenation processes are based on petroleum cracking that is indirect, environmentally unfriendly, and energy intensive. Here, the authors discover that subnanometer sized cobalt oxide clusters are active for oxidative dehydrog
Externí odkaz:
https://doaj.org/article/125ec67affd64a10bac56d4e2c3c8748
Autor:
Kah Chun Lau, Dantong Qiu, Xiangyi Luo, Jeffrey Greeley, Larry A. Curtiss, Jun Lu, Khalil Amine
Publikováno v:
Energies, Vol 8, Iss 1, Pp 529-548 (2015)
We describe a series of metastable Li2O2 crystal structures involving different orientations and displacements of the O22− peroxy ions based on the known Li2O2 crystal structure. Within the vicinity of the chemical potential ΔG ~ 0.20 eV/Li from t
Externí odkaz:
https://doaj.org/article/adfa4b4880c843e8b945bb6be5219aaf
Autor:
Brandon C. Bukowski, Stephen C. Purdy, Evan C. Wegener, Zhenwei Wu, A. Jeremy Kropf, Guanghui Zhang, Jeffrey T. Miller, Jeffrey Greeley
Publikováno v:
Physical Chemistry Chemical Physics. 25:11216-11226
The d electronic states of Pt3M intermetallic alloys, probed by Resonant Inelastic X-ray scattering and Density Functional Theory, reveal new descriptors for molecular adsorption.
The interplay between covalent and non-covalent interactions at the solid-liquid interface strongly influences electrocatalytic reactions. Although methods to determine the former interactions have been rigorously developed, the latter are often desc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ecaf56af9ddfb46240f913aa194f45b6
https://doi.org/10.26434/chemrxiv-2023-mxdcf
https://doi.org/10.26434/chemrxiv-2023-mxdcf