Alexandrov Research Group

Publications

2024

How to Assess and Predict Electrical Double Layer Properties. Implications for Electrocatalysis
Christian M. Schott, Peter M. Schneider, Kun-Ting Song, Haiting Yu, Rainer Götz, Felix Haimerl, Elena Gubanova, Jian Zhou, Thorsten O. Schmidt, Qiwei Zhang, Vitaly Alexandrov, Aliaksandr S. Bandarenka
Chemical Reviews  ·  11 Nov 2024
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Influence of Alkali Metal Cations on the Oxygen Reduction Activity of Pt5Y and Pt5Gd Alloys
Kun-Ting Song, Alexandra Zagalskaya, Christian M. Schott, Peter M. Schneider, Batyr Garlyyev, Vitaly Alexandrov, Aliaksandr S. Bandarenka
The Journal of Physical Chemistry C  ·  18 Mar 2024
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Impact of Pt(hkl) Electrode Surface Structure on the Electrical Double Layer Capacitance
Song Xue, Payal Chaudhary, Mohammad Reza Nouri, Elena Gubanova, Batyr Garlyyev, Vitaly Alexandrov, Aliaksandr S. Bandarenka
Journal of the American Chemical Society  ·  05 Feb 2024
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2023

Strain‐Dependent Activity‐Stability Relations in RuO2 and IrO2 Oxygen Evolution Catalysts
Payal Chaudhary, Alexandra Zagalskaya, Herbert Over, Vitaly Alexandrov
ChemElectroChem  ·  12 Dec 2023
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Mechanistic Understanding of Electrode Corrosion Driven by Water Electrolysis
Alexandra Zagalskaya, Mohammad Reza Nouri, Vitaly Alexandrov
Current Opinion in Electrochemistry  ·  01 Jul 2023
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Corrosion of Electrochemical Energy Materials: Stability Analyses Beyond Pourbaix Diagrams (Perspective; Cover Art)
Alexandra Zagalskaya, Payal Chaudhary, Vitaly Alexandrov
The Journal of Physical Chemistry C  ·  24 Jun 2023
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Electron Tunneling at Electrocatalytic Interfaces
Mohammad R. Nouri, Regina M. Kluge, Richard W. Haid, Jill Fortmann, Alfred Ludwig, Aliaksandr S. Bandarenka, Vitaly Alexandrov
The Journal of Physical Chemistry C  ·  27 Mar 2023
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Computational Discovery of Active and Selective Metal‐Nitrogen‐Graphene Catalysts for Electrooxidation of Water to H2O2
Payal Chaudhary, Iman Evazzade, Rodion Belosludov, Vitaly Alexandrov
ChemCatChem  ·  16 Mar 2023
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Coupling nitrate capture with ammonia production through bifunctional redox-electrodes
Kwiyong Kim, Alexandra Zagalskaya, Jing Lian Ng, Jaeyoung Hong, Vitaly Alexandrov, Tuan Anh Pham, Xiao Su
Nature Communications  ·  14 Feb 2023
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Mechanisms of Degradation of Na2Ni[Fe(CN)6] Functional Electrodes in Aqueous Media: A Combined Theoretical and Experimental Study
Xaver Lamprecht, Iman Evazzade, Iago Ungerer, Ludek Hromadko, Jan M. Macak, Aliaksandr S. Bandarenka, Vitaly Alexandrov
The Journal of Physical Chemistry C  ·  30 Jan 2023
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2022

Metal dissolution from first principles: Potential-dependent kinetics and charge transfer
Shubham Sharma, Alexandra Zagalskaya, Stephen E. Weitzner, Lisa Eggart, Seongkoo Cho, Tim Hsu, Xiao Chen, Joel B. Varley, Vitaly Alexandrov, Christine A. Orme, Tuan Anh Pham, Brandon C. Wood
Electrochimica Acta  ·  01 Nov 2022
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Alkali metal cations change the hydrogen evolution reaction mechanisms at Pt electrodes in alkaline media
Yamen Taji, Alexandra Zagalskaya, Iman Evazzade, Sebastian Watzele, Kun-Ting Song, Song Xue, Christian Schott, Batyr Garlyyev, Vitaly Alexandrov, Elena Gubanova, Aliaksandr S. Bandarenka
Nano Materials Science  ·  01 Oct 2022
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On the Role of Interfacial Water Dynamics for Electrochemical Stability of RuO2 and IrO2
Iman Evazzade, Alexandra Zagalskaya, Vitaly Alexandrov
ChemCatChem  ·  26 Sep 2022
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Structure-Dependent Electrical Double-Layer Capacitances of the Basal Plane Pd(hkl) Electrodes in HClO4
Elena Gubanova, Thorsten O. Schmidt, Sebastian Watzele, Vitaly Alexandrov, Aliaksandr S. Bandarenka
The Journal of Physical Chemistry C  ·  05 Jul 2022
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Molecular-Level Control over Ionic Conduction and Ionic Current Direction by Designing Macrocycle-Based Ionomers
Shyambo Chatterjee, Ehsan Zamani, Seefat Farzin, Iman Evazzade, Oghenetega Allen Obewhere, Tyler James Johnson, Vitaly Alexandrov, Shudipto Konika Dishari
JACS Au  ·  11 May 2022
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Revealing Elusive Intermediates of Platinum Cathodic Corrosion through DFT Simulations
Iman Evazzade, Alexandra Zagalskaya, Vitaly Alexandrov
The Journal of Physical Chemistry Letters  ·  30 Mar 2022
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2021

Increased Ir–Ir Interaction in Iridium Oxide during the Oxygen Evolution Reaction at High Potentials Probed by Operando Spectroscopy
Steffen Czioska, Alexey Boubnov, Daniel Escalera-López, Janis Geppert, Alexandra Zagalskaya, Philipp Röse, Erisa Saraçi, Vitaly Alexandrov, Ulrike Krewer, Serhiy Cherevko, Jan-Dierk Grunwaldt
ACS Catalysis  ·  29 Jul 2021
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Periodicity in the Electrochemical Dissolution of Transition Metals
Florian D. Speck, Alexandra Zagalskaya, Vitaly Alexandrov, Serhiy Cherevko
Angewandte Chemie International Edition  ·  06 May 2021
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Ab Initio Thermodynamics and Kinetics of the Lattice Oxygen Evolution Reaction in Iridium Oxides
Alexandra Zagalskaya, Iman Evazzade, Vitaly Alexandrov
ACS Energy Letters  ·  02 Mar 2021
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2020

Layer-By-Layer Polyelectrolyte Assembly for the Protection of GaP Surfaces from Photocorrosion
Nikolay V. Ryzhkov, Olesya Ledovich, Lara Eggert, Andreas Bund, Agnieszka Paszuk, Thomas Hannappel, Konstantin Klyukin, Vitaly Alexandrov, Ekaterina V. Skorb
ACS Applied Nano Materials  ·  31 Dec 2020
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Effects of Strain and Film Thickness on the Stability of the Rhombohedral Phase of HfO2
Yuke Zhang, Qiong Yang, Lingling Tao, Evgeny Y. Tsymbal, Vitaly Alexandrov
Physical Review Applied  ·  22 Jul 2020
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Electrocatalytic Activity of Oxygen-Functionalized Carbon Electrodes for Vanadium Redox Flow Batteries from Free-Energy Calculations
Zhen Jiang, Vitaly Alexandrov
ACS Applied Energy Materials  ·  09 Jul 2020
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Mechanistic Study of IrO2 Dissolution during the Electrocatalytic Oxygen Evolution Reaction
Alexandra Zagalskaya, Vitaly Alexandrov
The Journal of Physical Chemistry Letters  ·  18 Mar 2020
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Kinetics of pH‐dependent interactions between PD‐1 and PD‐L1 immune checkpoint proteins from molecular dynamics
Konstantin Klyukin, Vitaly Alexandrov
Proteins: Structure, Function, and Bioinformatics  ·  03 Mar 2020
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Role of Defects in the Interplay between Adsorbate Evolving and Lattice Oxygen Mechanisms of the Oxygen Evolution Reaction in RuO2 and IrO2
Alexandra Zagalskaya, Vitaly Alexandrov
ACS Catalysis  ·  21 Feb 2020
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2019

Enhancing Oxygen Electroreduction Activity of Single-Site Fe–N–C Catalysts by a Metal Support
Zhen Jiang, Vitaly Alexandrov
The Journal of Physical Chemistry C  ·  22 Nov 2019
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Ferroelectric Tunnel Junctions Enhanced by a Polar Oxide Barrier Layer
Qiong Yang, Lingling Tao, Yuke Zhang, Ming Li, Zhen Jiang, Evgeny Y. Tsymbal, Vitaly Alexandrov
Nano Letters  ·  13 Sep 2019
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Magnetoelectric Effect at the Interface Induced by Ferroelectric Polarization
Qiong Yang, Lingling Tao, Zhen Jiang, Yichun Zhou, Evgeny Y. Tsymbal, Vitaly Alexandrov
Physical Review Applied  ·  21 Aug 2019
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Role of Dissolution Intermediates in Promoting Oxygen Evolution Reaction at RuO2 (110) Surface (Cover Art)
Konstantin Klyukin, Alexandra Zagalskaya, Vitaly Alexandrov
The Journal of Physical Chemistry C  ·  07 Jun 2019
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Ab Initio Modeling of Transition Metal Dissolution from the LiNi0.5 Mn1.5O4 Cathode
Nadia N. Intan, Konstantin Klyukin, Vitaly Alexandrov
ACS Applied Materials & Interfaces  ·  13 May 2019
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Mechanistic Theoretical Investigation of Self-Discharge Reactions in a Vanadium Redox Flow Battery
Zhen Jiang, Konstantin Klyukin, Kaellen Miller, Vitaly Alexandrov
The Journal of Physical Chemistry B  ·  17 Apr 2019
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2018

Ab Initio Thermodynamics of Iridium Surface Oxidation and Oxygen Evolution Reaction
Konstantin Klyukin, Alexandra Zagalskaya, Vitaly Alexandrov
The Journal of Physical Chemistry C  ·  03 Dec 2018
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Defect-Assisted Tunneling Electroresistance in Ferroelectric Tunnel Junctions
Konstantin Klyukin, L. L. Tao, Evgeny Y. Tsymbal, Vitaly Alexandrov
Physical Review Letters  ·  03 Aug 2018
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Iron Dissolution from Goethite (α-FeOOH) Surfaces in Water by Ab Initio Enhanced Free-Energy Simulations
Konstantin Klyukin, Kevin M. Rosso, Vitaly Alexandrov
The Journal of Physical Chemistry C  ·  25 Jun 2018
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Ab Initio Metadynamics Study of the VO2+/VO2+ Redox Reaction Mechanism at the Graphite Edge/Water Interface
Zhen Jiang, Konstantin Klyukin, Vitaly Alexandrov
ACS Applied Materials & Interfaces  ·  29 May 2018
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Theoretical Insights into Oxidation States of Transition Metals at (001) and (111) LiNi0.5Mn1.5O4 Spinel Surfaces
Nadia N. Intan, Konstantin Klyukin, Vitaly Alexandrov
Journal of The Electrochemical Society  ·  10 Apr 2018
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Poly-Amide Modified Copper Foam Electrodes for Enhanced Electrochemical Reduction of Carbon Dioxide
Sunyhik Ahn, Konstantin Klyukin, Russell J. Wakeham, Jennifer A. Rudd, Aled R. Lewis, Shirin Alexander, Francesco Carla, Vitaly Alexandrov, Enrico Andreoli
ACS Catalysis  ·  03 Apr 2018
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A combined theoretical-experimental study of interactions between vanadium ions and Nafion membrane in all-vanadium redox flow batteries
Nadia N. Intan, Konstantin Klyukin, Tawanda J. Zimudzi, Michael A. Hickner, Vitaly Alexandrov
Journal of Power Sources  ·  01 Jan 2018
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2017

Tunneling Hot Spots in Ferroelectric SrTiO3
Haidong Lu, Daesu Lee, Konstantin Klyukin, Lingling Tao, Bo Wang, Hyungwoo Lee, Jungwoo Lee, Tula R. Paudel, Long-Qing Chen, Evgeny Y. Tsymbal, Vitaly Alexandrov, Chang-Beom Eom, Alexei Gruverman
Nano Letters  ·  26 Dec 2017
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CO2 Adsorption and Reactivity on Rutile TiO2(110) in Water: An Ab Initio Molecular Dynamics Study
Konstantin Klyukin, Vitaly Alexandrov
The Journal of Physical Chemistry C  ·  08 May 2017
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Effect of intrinsic point defects on ferroelectric polarization behavior of SrTiO3 (Cover Art)
Konstantin Klyukin, Vitaly Alexandrov
Physical Review B  ·  04 Jan 2017
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First-principles study of adsorption–desorption kinetics of aqueous V 2+ /V 3+ redox species on graphite in a vanadium redox flow battery
Zhen Jiang, Konstantin Klyukin, Vitaly Alexandrov
Physical Chemistry Chemical Physics  ·  01 Jan 2017
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2016

Adsorption and diffusion of atomic oxygen and sulfur at pristine and doped Ni surfaces with implications for stress corrosion cracking
Vitaly Alexandrov, Maria L. Sushko, Daniel K. Schreiber, Stephen M. Bruemmer, Kevin M. Rosso
Corrosion Science  ·  01 Dec 2016
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Structure, hydrolysis, and diffusion of aqueous vanadium ions from Car-Parrinello molecular dynamics
Zhen Jiang, Konstantin Klyukin, Vitaly Alexandrov
The Journal of Chemical Physics  ·  21 Sep 2016
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