CORDIS - EU research results
CORDIS

Kinetics and Dynamics at Surfaces

Publications

Following the microscopic pathway to adsorption through chemisorption and physisorption wells

Author(s): 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
Published in: Science, Issue 369(6510), 2020, Page(s) 1461-1465, ISSN 0036-8075
Publisher: American Association for the Advancement of Science
DOI: 10.1126/science.abc9581

Measuring Transient Reaction Rates from Nonstationary Catalysts

Author(s): Dmitriy Borodin, Kai Golibrzuch, Michael Schwarzer, Jan Fingerhut, Georgios Skoulatakis, Dirk Schwarzer, Thomas Seelemann, Theofanis Kitsopoulos, Alec M. Wodtke
Published in: ACS Catalysis, Issue 10/23, 2020, Page(s) 14056-14066, ISSN 2155-5435
Publisher: American Chemical Society
DOI: 10.1021/acscatal.0c03773

Adsorption and Absorption Energies of Hydrogen with Palladium

Author(s): Michael Schwarzer, Nils Hertl, Florian Nitz, Dmitriy Borodin, Jan Fingerhut, Theofanis N. Kitsopoulos, Alec M. Wodtke
Published in: The Journal of Physical Chemistry C, Issue 126(34), 2022, Page(s) 14500-14508, ISSN 1932-7447
Publisher: American Chemical Society
DOI: 10.1021/acs.jpcc.2c04567

The barrier for CO2 functionalization to formate on hydrogenated Pt

Author(s): Jan Fingerhut; Dmitriy Borodin; Dmitriy Borodin; Michael Schwarzer; Georgios Skoulatakis; Daniel J. Auerbach; Alec M. Wodtke; Alec M. Wodtke; Theofanis N. Kitsopoulos
Published in: Journal of Physical Chemistry, Issue 125(34), 2021, Page(s) 7396 - 7405, ISSN 1089-5639
Publisher: 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)

Author(s): Loïc Lecroart, Nils Hertl, Yvonne Dorenkamp, Hongyan Jiang, Theofanis N. Kitsopoulos, Alexander Kandratsenka, Oliver Bünermann, Alec M. Wodtke
Published in: The Journal of Chemical Physics, Issue 155, 2021, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0058789

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

Author(s): Raidel Martin-Barrios; Nils Hertl; Oihana Galparsoro; Alexander Kandratsenka; Alec M. Wodtke; Pascal Larrégaray
Published in: Physical Chemistry Chemical Physics, Issue 24(35), 2022, Page(s) 20813-20819, ISSN 1463-9076
Publisher: Royal Society of Chemistry
DOI: 10.1039/d2cp01850k

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

Author(s): 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
Published in: Journal of the American Chemical Society, Issue 2, 2021, ISSN 0002-7863
Publisher: American Chemical Society
DOI: 10.1021/jacs.1c09269

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

Author(s): 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
Published in: The Journal of Physical Chemistry, Issue 125(21), 2021, Page(s) 11773 - 11781, ISSN 1089-5639
Publisher: 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

Author(s): Sebastian Wille, Hongyan Jiang, Oliver Bünermann, Alec M. Wodtke, Jörg Behler, Alexander Kandratsenka
Published in: Physical Chemistry Chemical Physics, Issue 22/45, 2020, Page(s) 26113-26120, ISSN 1463-9076
Publisher: Royal Society of Chemistry
DOI: 10.1039/d0cp03462b

Quantum and classical molecular dynamics for H atom scattering from graphene

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

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

Author(s): Nick Gerrits; Jan Geweke; Jan Geweke; Daniel J. Auerbach; Rainer D. Beck; Geert-Jan Kroes
Published in: Journal of Physical Chemistry Letters, Issue 15206106, 2021, Page(s) 7252-7260, ISSN 1520-6106
Publisher: 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)

Author(s): Oihana Galparsoro, Sven Kaufmann, Daniel J. Auerbach, Alexander Kandratsenka, Alec M. Wodtke
Published in: Physical Chemistry Chemical Physics, Issue 22/31, 2020, Page(s) 17532-17539, ISSN 1463-9076
Publisher: Royal Society of Chemistry
DOI: 10.1039/d0cp02858d

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

Author(s): Nils Hertl; Alexander Kandratsenka; Alec M. Wodtke
Published in: Physical Chemistry Chemical Physics, Issue 24(15), 2022, Page(s) 8738-8748, ISSN 1463-9076
Publisher: Royal Society of Chemistry
DOI: 10.1039/d2cp00087c

Quantum effects in thermal reaction rates at metal surfaces

Author(s): 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
Published in: Science, Issue 377(6604), 2022, Page(s) 394-398, ISSN 0036-8075
Publisher: American Association for the Advancement of Science
DOI: 10.1126/science.abq1414

Random Force in Molecular Dynamics with Electronic Friction

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

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

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

The puzzle of rapid hydrogen oxidation on Pt(111)

Author(s): 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
Published in: Molecular Physics, Issue 00268976, 2021, ISSN 0026-8976
Publisher: Taylor & Francis
DOI: 10.1080/00268976.2021.1966533

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

Author(s): 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
Published in: Journal of the American Chemical Society, Issue 144(47), 2022, ISSN 0002-7863
Publisher: American Chemical Society
DOI: 10.1021/jacs.2c10458

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