Kinetics and Dynamics at Surfaces

Publicaciones

Following the microscopic pathway to adsorption through chemisorption and physisorption wells

Autores: Dmitriy Borodin, Igor Rahinov, Pranav R Shirhatti, Meng Huang, Alexander Kandratsenka, Daniel J Auerbach, Tianli Zhong, Hua Guo, Dirk Schwarzer, Theofanis N Kitsopoulos, Alec M Wodtke
Publicado en: Science, Edición 369(6510), 2020, Página(s) 1461-1465, ISSN 0036-8075
Editor: American Association for the Advancement of Science
DOI: 10.1126/science.abc9581

Measuring Transient Reaction Rates from Nonstationary Catalysts

Autores: Dmitriy Borodin, Kai Golibrzuch, Michael Schwarzer, Jan Fingerhut, Georgios Skoulatakis, Dirk Schwarzer, Thomas Seelemann, Theofanis Kitsopoulos, Alec M. Wodtke
Publicado en: ACS Catalysis, Edición 10/23, 2020, Página(s) 14056-14066, ISSN 2155-5435
Editor: American Chemical Society
DOI: 10.1021/acscatal.0c03773

Adsorption and Absorption Energies of Hydrogen with Palladium

Autores: Michael Schwarzer, Nils Hertl, Florian Nitz, Dmitriy Borodin, Jan Fingerhut, Theofanis N. Kitsopoulos, Alec M. Wodtke
Publicado en: The Journal of Physical Chemistry C, Edición 126(34), 2022, Página(s) 14500-14508, ISSN 1932-7447
Editor: American Chemical Society
DOI: 10.1021/acs.jpcc.2c04567

The barrier for CO2 functionalization to formate on hydrogenated Pt

Autores: Jan Fingerhut; Dmitriy Borodin; Dmitriy Borodin; Michael Schwarzer; Georgios Skoulatakis; Daniel J. Auerbach; Alec M. Wodtke; Alec M. Wodtke; Theofanis N. Kitsopoulos
Publicado en: Journal of Physical Chemistry, Edición 125(34), 2021, Página(s) 7396 - 7405, ISSN 1089-5639
Editor: American Chemical Society
DOI: 10.1021/acs.jpca.1c04833

Adsorbate modification of electronic nonadiabaticity: H atom scattering from p(2 × 2) O on Pt(111)

Autores: Loïc Lecroart, Nils Hertl, Yvonne Dorenkamp, Hongyan Jiang, Theofanis N. Kitsopoulos, Alexander Kandratsenka, Oliver Bünermann, Alec M. Wodtke
Publicado en: The Journal of Chemical Physics, Edición 155, 2021, ISSN 0021-9606
Editor: American Institute of Physics
DOI: 10.1063/5.0058789

H atom scattering from W(110): A benchmark for molecular dynamics with electronic friction.

Autores: Raidel Martin-Barrios; Nils Hertl; Oihana Galparsoro; Alexander Kandratsenka; Alec M. Wodtke; Pascal Larrégaray
Publicado en: Physical Chemistry Chemical Physics, Edición 24(35), 2022, Página(s) 20813-20819, ISSN 1463-9076
Editor: Royal Society of Chemistry
DOI: 10.1039/d2cp01850k

Kinetics of NH3 Desorption and Diffusion on Pt: Implications for the Ostwald Process.

Autores: Dmitriy Borodin; Dmitriy Borodin; Igor Rahinov; Oihana Galparsoro; Oihana Galparsoro; Jan Fingerhut; Michael Schwarzer; Kai Golibrzuch; Georgios Skoulatakis; Daniel J. Auerbach; Alexander Kandratsenka; Dirk Schwarzer; Theofanis N. Kitsopoulos; Alec M. Wodtke; Alec M. Wodtke
Publicado en: Journal of the American Chemical Society, Edición 2, 2021, ISSN 0002-7863
Editor: American Chemical Society
DOI: 10.1021/jacs.1c09269

NO Binding Energies to and Diffusion Barrier on Pd Obtained with Velocity-Resolved Kinetics.

Autores: Dmitriy Borodin; Dmitriy Borodin; Igor Rahinov; Jan Fingerhut; Michael Schwarzer; Stefan Hörandl; Georgios Skoulatakis; Dirk Schwarzer; Theofanis N. Kitsopoulos; Alec M. Wodtke; Alec M. Wodtke
Publicado en: The Journal of Physical Chemistry, Edición 125(21), 2021, Página(s) 11773 - 11781, ISSN 1089-5639
Editor: American Chemical Society
DOI: 10.1021/acs.jpcc.1c02965

An experimentally validated neural-network potential energy surface for H-atom on free-standing graphene in full dimensionality

Autores: Sebastian Wille, Hongyan Jiang, Oliver Bünermann, Alec M. Wodtke, Jörg Behler, Alexander Kandratsenka
Publicado en: Physical Chemistry Chemical Physics, Edición 22/45, 2020, Página(s) 26113-26120, ISSN 1463-9076
Editor: Royal Society of Chemistry
DOI: 10.1039/d0cp03462b

Quantum and classical molecular dynamics for H atom scattering from graphene

Autores: Lei Shi, Markus Schröder, Hans-Dieter Meyer, Daniel Peláez, Alec M Wodtke, Kai Golibrzuch, Anna-Maria Schönemann, Alexander Kandratsenka, Fabien Gatti
Publicado en: The Journal of chemical physics., Edición 159(19), 2023, ISSN 0021-9606
Editor: American Institute of Physics
DOI: 10.1063/5.0176655

Highly efficient activation of HCl dissociation on Au(111) via rotational preexcitation

Autores: Nick Gerrits; Jan Geweke; Jan Geweke; Daniel J. Auerbach; Rainer D. Beck; Geert-Jan Kroes
Publicado en: Journal of Physical Chemistry Letters, Edición 15206106, 2021, Página(s) 7252-7260, ISSN 1520-6106
Editor: American Chemical Society
DOI: 10.1021/acs.jpclett.1c02093

First principles rates for surface chemistry employing exact transition state theory: application to recombinative desorption of hydrogen from Cu(111)

Autores: Oihana Galparsoro, Sven Kaufmann, Daniel J. Auerbach, Alexander Kandratsenka, Alec M. Wodtke
Publicado en: Physical Chemistry Chemical Physics, Edición 22/31, 2020, Página(s) 17532-17539, ISSN 1463-9076
Editor: Royal Society of Chemistry
DOI: 10.1039/d0cp02858d

Effective medium theory for bcc metals: electronically non-adiabatic H atom scattering in full dimensions

Autores: Nils Hertl; Alexander Kandratsenka; Alec M. Wodtke
Publicado en: Physical Chemistry Chemical Physics, Edición 24(15), 2022, Página(s) 8738-8748, ISSN 1463-9076
Editor: Royal Society of Chemistry
DOI: 10.1039/d2cp00087c

Quantum effects in thermal reaction rates at metal surfaces

Autores: Dmitriy Borodin, Nils Hertl, G Barratt Park, Michael Schwarzer, Jan Fingerhut, Yingqi Wang, Junxiang Zuo, Florian Nitz, Georgios Skoulatakis, Alexander Kandratsenka, Daniel J Auerbach, Dirk Schwarzer, Hua Guo, Theofanis N Kitsopoulos, Alec M Wodtke
Publicado en: Science, Edición 377(6604), 2022, Página(s) 394-398, ISSN 0036-8075
Editor: American Association for the Advancement of Science
DOI: 10.1126/science.abq1414

Random Force in Molecular Dynamics with Electronic Friction

Autores: Nils Hertl, Raidel Martin-Barrios, Oihana Galparsoro, Pascal Larrégaray, Daniel J. Auerbach, Dirk Schwarzer, Alec M. Wodtke, Alexander Kandratsenka
Publicado en: The journal of physical chemistry. C, Nanomaterials and interfaces, Edición 125(26), 2021, Página(s) 14468-14473, ISSN 1932-7447
Editor: American Chemical Society
DOI: 10.1021/acs.jpcc.1c03436

Binding Energy and Diffusion Barrier of Formic Acid on Pd(111)

Autores: Jan Fingerhut, Loïc Lecroart, Dmitriy Borodin, Michael Schwarzer, Stefan Hörandl, Alexander Kandratsenka, Daniel J. Auerbach, Alec M. Wodtke, and Theofanis N. Kitsopoulos
Publicado en: The journal of physical chemistry. A, Edición 127(1), 2023, ISSN 1089-5639
Editor: American Chemical Society
DOI: 10.1021/acs.jpca.2c07414

The puzzle of rapid hydrogen oxidation on Pt(111)

Autores: Dmitriy Borodin; Dmitriy Borodin; Michael Schwarzer; Hinrich W. Hahn; Jan Fingerhut; Yingqi Wang; Daniel J. Auerbach; Daniel J. Auerbach; Hua Guo; Joerg Schroeder; Joerg Schroeder; Theofanis N. Kitsopoulos; Alec M. Wodtke; Alec M. Wodtke
Publicado en: Molecular Physics, Edición 00268976, 2021, ISSN 0026-8976
Editor: Taylor & Francis
DOI: 10.1080/00268976.2021.1966533

Steric Hindrance of NH<sub>3</sub> Diffusion on Pt(111) by Co-Adsorbed O-Atoms

Autores: Dmitriy Borodin; Oihana Galparsoro; Igor Rahinov; Jan Fingerhut; Michael Schwarzer; Stefan Hörandl; Daniel J. Auerbach; Alexander Kandratsenka; Dirk Schwarzer; Theofanis N. Kitsopoulos; Alec M. Wodtke
Publicado en: Journal of the American Chemical Society, Edición 144(47), 2022, ISSN 0002-7863
Editor: American Chemical Society
DOI: 10.1021/jacs.2c10458

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