Reduction of CO2 with Water on Pt-Loaded Rutile TiO2(110) Modeled with Density Functional Theory

Autor: Henrik H. Kristoffersen, Naoto Umezawa, Bjørk Hammer, Lasse B. Vilhelmsen

Publikováno v: Umezawa, N, Kristoffersen, H H, Vilhelmsen, L B & Hammer, B 2016, ' Reduction of CO2 with Water on Pt-Loaded Rutile TiO2(110) Modeled with Density Functional Theory ', The Journal of Physical Chemistry Part C, vol. 120, no. 17, pp. 9160-9164 . https://doi.org/10.1021/acs.jpcc.5b11625

Photoreduction of CO2 for fuel production is considered to be an ultimate solution to today's energy crisis. Platinum (Pt) particles are known to promote photocatalysis reactions when loaded on the surface of titanium dioxide (TiO2). In this study, w

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::85f4d9ab728455b819e52d6e379507d7
https://doi.org/10.1021/acs.jpcc.5b11625

The atomic simulation environment—a Python library for working with atoms

Autor: Esben L. Kolsbjerg, Thomas Olsen, Ivano E. Castelli, Andrew A. Peterson, Carsten Rostgaard, Joseph Kubal, Jesper Friis, Lasse B. Vilhelmsen, Mikkel Strange, Peter Bjerre Jensen, Jakob Blomqvist, Zhenhua Zeng, Ask Hjorth Larsen, Tristan Maxson, John R. Kitchin, Bjørk Hammer, Marcin Dulak, Kristen Kaasbjerg, Jakob Schiøtz, Michael N. Groves, Rune Christensen, Cory Hargus, Ole Schütt, James R. Kermode, Kristian Sommer Thygesen, Jens Jørgen Mortensen, Michael Walter, Jon Bergmann Maronsson, Tejs Vegge, Steen Lysgaard, Paul C. Jennings, Eric D. Hermes, Karsten Wedel Jacobsen, Lars Pastewka

Publikováno v: Hjorth Larsen, A, JØrgen Mortensen, J, Blomqvist, J, Castelli, I E, Christensen, R, Dułak, M, Friis, J, Groves, M N, Hammer, B, Hargus, C, Hermes, E D, Jennings, P C, Bjerre Jensen, P, Kermode, J, Kitchin, J R, Leonhard Kolsbjerg, E, Kubal, J, Kaasbjerg, K, Lysgaard, S, Bergmann Maronsson, J, Maxson, T, Olsen, T, Pastewka, L, Peterson, A, Rostgaard, C, Schiøtz, J, Schütt, O, Strange, M, Thygesen, K S, Vegge, T, Vilhelmsen, L, Walter, M, Zeng, Z & Jacobsen, K W 2017, ' The atomic simulation environment-A Python library for working with atoms ', Journal of Physics Condensed Matter, vol. 29, no. 27, 273002 . https://doi.org/10.1088/1361-648X/aa680e
29:273002
Journal of Physics: Condensed Matter
Hjorth Larsen, A, Mortensen, J J, Blomqvist, J, Castelli, I E, Christensen, R, Dulak, M, Friis, J D, Groves, M N, Hammer, B, Hargus, C, Hermes, E D, Jennings, P C, Jensen, P B, Kermode, J, Kitchin, J R, Kolsbjerg, E L, Kubal, J, Kaasbjerg, K, Lysgaard, S, Maronsson, J B, Maxson, T, Olsen, T, Pastewka, L, Peterson, A T, Rostgaard, C, Schiotz, J, Schutt, O, Strange, M, Thygesen, K S, Vegge, T, Vilhelmsen, L, Walter, M, Zeng, Z & Jacobsen, K W 2017, ' The atomic simulation environment-a Python library for working with atoms ', Journal of Physics: Condensed Matter, vol. 29, no. 27, 273002 . https://doi.org/10.1088/1361-648X/aa680e
Larsen, A H, Mortensen, J J, Blomqvist, J, Castelli, I E, Christensen, R, Dulak, M, Friis, J, Groves, M, Hammer, B, Hargus, C, Hermes, E, C. Jennings, P, Jensen, P B, Kermode, J, Kitchin, J, Kolsbjerg, E, Kubal, J, Kaasbjerg, K, Lysgaard, S, Maronsson, J B, Maxson, T, Olsen, T, Pastewka, L, Peterson, A, Rostgaard, C, Schiøtz, J, Schütt, O, Strange, M, Thygesen, K S, Vegge, T, Vilhelmsen, L, Walter, M, Zeng, Z & Jacobsen, K W 2017, ' The Atomic Simulation Environment-A Python library for working with atoms ', Journal of Physics Condensed Matter, vol. 29, 273002 . https://doi.org/10.1088/1361-648X/aa680e

The Atomic Simulation Environment (ASE) is a software package written in the Python programming language with the aim of setting up, steering, and analyzing atomistic simula- tions. In ASE, tasks are fully scripted in Python. The powerful syntax of P

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::46c0ac859c5925a8a1c7d000054ffd5b
https://doi.org/10.1088/1361-648x/aa680e

Identification of the catalytic site at the interface perimeter of Au clusters on rutile TiO2(110)

Autor: Lasse B. Vilhelmsen, Bjørk Hammer

Publikováno v: Vilhelmsen, L B & Hammer, B 2014, ' Identification of the catalytic site at the interface perimeter of Au clusters on rutile TiO 2 (110) ', A C S Catalysis, vol. 4, no. 6, pp. 1626-1631 . https://doi.org/10.1021/cs500202f

We present a density functional theory study of the CO oxidation reaction at a Au24 cluster supported on a rutile TiO2(110) slab. The global minimum structure of the Au24 cluster is found using a genetic algorithm search. Catalytic sites are found at

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https://pure.au.dk/portal/da/publications/identification-of-the-catalytic-site-at-the-interface-perimeter-of-au-clusters-on-rutile-tio2110(a3f9b140-c97c-4cb4-a0fa-5289ed4dceb0).html

A genetic algorithm for first principles global structure optimization of supported nano structures

Autor: Lasse B. Vilhelmsen, Bjørk Hammer

Publikováno v: Vilhelmsen, L B & Hammer, B 2014, ' A genetic algorithm for first principles global structure optimization of supported nano structures ', Journal of Chemical Physics, vol. 141, no. 4, 044711 . https://doi.org/10.1063/1.4886337

We present a newly developed publicly available genetic algorithm (GA) for global structure optimisation within atomic scale modeling. The GA is focused on optimizations using first principles calculations, but it works equally well with empirical po

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https://pure.au.dk/portal/da/publications/a-genetic-algorithm-for-first-principles-global-structure-optimization-of-supported-nano-structures(f594b62e-c593-4b6e-a3b6-1d46f83df214).html

Thermodynamics of Pore Filling Metal Clusters in Metal Organic Frameworks: Pd in UiO-66

Autor: David S. Sholl, Lasse B. Vilhelmsen

Publikováno v: Vilhelmsen, L & Sholl, D S 2012, ' Thermodynamics of Pore Filling Metal Clusters in Metal Organic Frameworks: Pd in UiO-66 ', The Journal of Physical Chemistry Letters, vol. 3, pp. 3702–3706 . https://doi.org/10.1021/jz301806b

Metal organic frameworks (MOFs) have experimentally been demonstrated to be capable of supporting isolated transition-metal clusters, but the stability of these clusters with respect to aggregation is unclear. In this letter we use a genetic algorith

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https://pure.au.dk/portal/da/publications/thermodynamics-of-pore-filling-metal-clusters-in-metal-organic-frameworks-pd-in-uio66(4ebdfc6b-30e4-4f60-bf4e-4dc2e3e039dd).html