Zobrazeno 1 - 10
of 78
pro vyhledávání: '"H, Kaatz"'
Autor:
Forrest H. Kaatz, Adhemar Bultheel
Publikováno v:
Nanoscale Research Letters, Vol 16, Iss 1, Pp 1-14 (2021)
Abstract Hollow nanostructures are at the forefront of many scientific endeavors. These consist of nanoboxes, nanocages, nanoframes, and nanotubes. We examine the mathematics of atomic coordination in nanoboxes. Such structures consist of a hollow bo
Externí odkaz:
https://doaj.org/article/34d050959d2347ea88735ee66b2d495e
Autor:
Forrest H. Kaatz, Adhemar Bultheel
Publikováno v:
Nanoscale Research Letters, Vol 14, Iss 1, Pp 1-4 (2019)
Abstract We correct magic formulas for body centered cubic (bcc) structures. The logical rational for this is further corroborated by calculations of the radial distribution function (RDF) for several crystal structures. We add results for truncated
Externí odkaz:
https://doaj.org/article/b68541592e264b1aaec584dec9eb075f
Publikováno v:
ACS Catalysis. 11:9073-9085
A coordination-based kinetic model was used to explore the turnover frequency (TOF) in the oxidation of carbon monoxide on gold polyhedral nanoclusters. The Debye energy model was used to determine the Gibbs energy of bare nanoclusters. An empirical
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::de8a48e8411d2a19b0082a5292712a4a
https://doi.org/10.1021/acscatal.1c00892
https://doi.org/10.1021/acscatal.1c00892
Autor:
Forrest H. Kaatz, Adhemar Bultheel
Publikováno v:
Catalysis Today. 360:157-164
We present an approach to study nanocatalysis using density functional theory (DFT), statistical mechanics, and thermodynamics. The analysis starts by using a coordination style approach, which is key to producing a mesoscale model free of arbitrary
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2884dc04262679278b11615d8ef7caa1
https://doi.org/10.1016/j.cattod.2019.06.077
https://doi.org/10.1016/j.cattod.2019.06.077
Autor:
Adhemar Bultheel, Forrest H. Kaatz
Publikováno v:
Catalysts
Volume 10
Issue 9
Catalysts, Vol 10, Iss 1010, p 1010 (2020)
Volume 10
Issue 9
Catalysts, Vol 10, Iss 1010, p 1010 (2020)
We use a coordination-based kinetics model to look at the kinetics of the turnover frequency (TOF) for the oxygen reduction reaction (ORR) for platinum nanoclusters. Clusters of octahedral, cuboctahedral, cubic, and icosahedral shape and size demonst
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::26e3ed363a5d8e1574349136db104068
Autor:
Forrest H. Kaatz, Adhemar Bultheel
Publikováno v:
Catalysis Letters. 148:1451-1461
© 2018, Springer Science+Business Media, LLC, part of Springer Nature. Abstract: This letter presents a new approach for studying the catalytic thermodynamics of cuboctahedral nanoclusters, using informational statistical mechanics. The Morse potent
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::77ac26c2b36658fb968dd34fb8d37e03
https://doi.org/10.1007/s10562-018-2338-z
https://doi.org/10.1007/s10562-018-2338-z
Publikováno v:
Journal of Mathematical Chemistry. 55:34-49
© 2016, Springer International Publishing Switzerland. Abstract: The vacancy concentration dependence on temperature and diameter of noble metal (gold, silver, and copper) nanoclusters is investigated using a Kinetic Monte Carlo method. Icosahedral
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::59689f2304b5d8dd1312f59ecafa2524
https://doi.org/10.1007/s10910-016-0667-y
https://doi.org/10.1007/s10910-016-0667-y
Autor:
Adhemar Bultheel, Forrest H. Kaatz
Publikováno v:
Journal of Mathematical Chemistry. 51:1211-1220
We look at modeling carbon nanostructures from a theoretical graph network view, where a graph has atoms at a vertex and links represent bonds. In this way, we can calculate standard statistical mechanics functions (entropy, enthalpy, and free energy
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::02cd28ce912cbd8fbb2e3c4fb049122b
https://doi.org/10.1007/s10910-012-0128-1
https://doi.org/10.1007/s10910-012-0128-1
Present topological study focuses on the formation mechanism of clusters of vacancies in graphenic layers. An original effect that explains both accumulation and self-healing of vacancies represents the original outcome of our investigation whose res
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c01fff5f001272afde36033ed5d0663a
https://lirias.kuleuven.be/handle/123456789/533843
https://lirias.kuleuven.be/handle/123456789/533843
Publikováno v:
Physica A: Statistical Mechanics and its Applications. 391:2957-2963
Reduced dimensionality in two dimensions is a topic of current interest. We use model systems to investigate the statistical mechanics of ideal networks. The tilings have possible applications such as the 2D locations of pore sites in nanoporous arra
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::04a0d19ba9e1bea22efc6ab9ee9433ac
https://doi.org/10.1016/j.physa.2012.01.013
https://doi.org/10.1016/j.physa.2012.01.013