CrI3 revisited with a many-body ab initio theoretical approach

Autor: Valentino R. Cooper, Allison L. Dzubak, Jaron T. Krogel, Tom Ichibha, Fernando A. Reboredo

Publikováno v: Physical Review Materials. 5

${\mathrm{CrI}}_{3}$ has recently been shown to exhibit low-dimensional, long-range magnetic ordering from few layers to single layers of ${\mathrm{CrI}}_{3}$. The properties of ${\mathrm{CrI}}_{3}$ bulk and few-layered systems are uniquely defined b

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::473671d8710a2d96ddf14fee4972f8a1
https://doi.org/10.1103/physrevmaterials.5.064006

CO2 induced phase transitions in diamine-appended metal–organic frameworks

Autor: Laura Gagliardi, Nora Planas, Allison L. Dzubak, Bess Vlaisavljevich, Samuel O. Odoh, Sondre K. Schnell, Jeffrey B. Neaton, Berend Smit, Kyuho Lee

Publikováno v: Chemical science, vol 6, iss 9
Chemical Science

Using a combination of density functional theory and lattice models, we study the effect of CO2 adsorption in an amine functionalized metal organic framework. These materials exhibit a step in the adsorption isotherm indicative of a phase change. The

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::11aaef171899e2a4e481399d8f2245cb
https://doi.org/10.1039/c5sc01828e

Reversible CO Binding Enables Tunable CO/H2 and CO/N2 Separations in Metal–Organic Frameworks with Exposed Divalent Metal Cations

Autor: Eric D. Bloch, Joseph M. Zadrozny, Jeffrey B. Neaton, Craig M. Brown, Valentina Crocellà, Berend Smit, Kyuho Lee, Li-Chiang Lin, Wendy L. Queen, Allison L. Dzubak, Stephen J. Geier, Sachin Chavan, Jarad A. Mason, Laura Gagliardi, Silvia Bordiga, Matthew R. Hudson, Joshua D. Howe, Jeffrey R. Long

Publikováno v: Journal of the American Chemical Society. 136:10752-10761

Six metal–organic frameworks of the M2(dobdc) (M = Mg, Mn, Fe, Co, Ni, Zn; dobdc4– = 2,5-dioxido-1,4-benzenedicarboxylate) structure type are demonstrated to bind carbon monoxide reversibly and at high capacity. Infrared spectra indicate that, up

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4a7ce1bbe985378e2d6ba2df4744c7d5
https://doi.org/10.1021/ja505318p

MnNiO3 revisited with modern theoretical and experimental methods

Autor: Allison L. Dzubak, Athena S. Sefat, Chandrima Mitra, Stephen J. Kuhn, Michael Chance, Gerald Earle Jellison Jr, Jaron T. Krogel, Fernando A. Reboredo

Publikováno v: The Journal of Chemical Physics. 147:174703

MnNiO3 is a strongly correlated transition metal oxide that has recently been investigated theoretically for its potential application as an oxygen-evolution photocatalyst. However, there is no experimental report on critical quantities such as the b

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::dfd0de207a4fd625435b96426b3375c8
https://doi.org/10.1063/1.5000847

Cooperative insertion of CO2 in diamine-appended metal-organic frameworks

Autor: Jeffrey B. Neaton, Valentina Crocellà, Sondre K. Schnell, Samuel O. Odoh, Jeffrey A. Reimer, David Gygi, Laura Gagliardi, Liwen F. Wan, Alessandro Dani, Jeffrey R. Long, Xueqian Kong, Eric D. Bloch, Allison L. Dzubak, David Prendergast, Jarad A. Mason, Bess Vlaisavljevich, Thomas M. McDonald, Silvia Bordiga, Walter S. Drisdell, Filippo Giordanino, Jeffrey B. Kortright, Tod A. Pascal, Berend Smit, Kyuho Lee, Nora Planas, Roberta Poloni

Publikováno v: Nature
Nature, Nature Publishing Group, 2015, 519 (7543), ⟨10.1038/nature14327⟩
Nature, vol 519, iss 7543
Nature, 2015, 519 (7543), ⟨10.1038/nature14327⟩

The process of carbon capture and sequestration has been proposed as a method of mitigating the build-up of greenhouse gases in the atmosphere. If implemented, the cost of electricity generated by a fossil fuel-burning power plant would rise substant

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3ff866f289a330ee3b6cd1cc0a473260
https://pubmed.ncbi.nlm.nih.gov/25762147