4.6 Article

Hydrogen bond network connectivity in the electric double layer dominates the kinetic pH effect in hydrogen electrocatalysis on Pt

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Article Chemistry, Physical

Microscopic EDL structures and charge-potential relation on stepped platinum surface: Insights from the ab initio molecular dynamics simulations

Peng Li et al.

Summary: Through ab initio molecular dynamics simulation, it was found that at the Pt(553)/water interface, chemisorbed O-down water molecules gather at the (110) step sites, while the (111) terrace sites are covered by H-down water molecules, resulting in a more positive potential of zero charge (PZC) compared to extended low-index Pt surfaces. The change in surface charge density around PZC is primarily dominated by the coverage of chemisorbed water molecules, while EDL charging plays a key role in the change in surface charge density away from PZC.

JOURNAL OF CHEMICAL PHYSICS (2022)

Article Chemistry, Multidisciplinary

Extended Hydrogen Bond Networks for Effective Proton-Coupled Electron Transfer (PCET) Reactions: The Unexpected Role of Thiophenol and Its Acidic Channel in Photocatalytic Hydroamidations

Nele Berg et al.

Summary: Preorganization and aggregation in photoredox catalysis have significant effects on reactivities and selectivities, often overlooked in synthetic and mechanistic studies. The cooperative reactivity enhancements of thiophenol/disulfide mixtures highlight the importance of H-bond networks. Incorporating NMR spectroscopic analysis and MD simulations reveals the acidic properties of thiophenol, leading to optimizations of radical and ionic channels for accelerated reactions.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2021)

Article Chemistry, Physical

The role of hydrophobic hydration in the free energy of chemical reactions at the gold/water interface: Size and position effects

Alessandra Serva et al.

Summary: Metal/water interfaces play a catalytic role in various chemical reactions involving small hydrophobic molecules. This study demonstrates the significant contribution of hydrophobic hydration on reaction free energy at the Au(100)/water interface. Considering size and position effects simultaneously is crucial for understanding interfacial processes and their selectivity and rate.

JOURNAL OF CHEMICAL PHYSICS (2021)

Article Chemistry, Physical

The Influence of Spectator Cations on Solvent Reorganization Energy Is a Short-Range Effect

Kyaw Hpone Myint et al.

Summary: Through simulation experiments, we found that the structural properties of various cations do not significantly affect the rate of aqueous electron transfer reactions, while ion pairing may be a key factor leading to cation effects in aqueous ET reactions.

JOURNAL OF PHYSICAL CHEMISTRY B (2021)

Article Chemistry, Physical

Establishment of the Potential of Zero Charge of Metals in Aqueous Solutions: Different Faces of Water Revealed by Ab Initio Molecular Dynamics Simulations

Peng Li et al.

Summary: Metal-water interactions were studied through molecular dynamics simulations on Pt(111) and Au(111) surfaces interfaced with water, revealing that first layer water molecules decrease the metal work function while second layer water molecules increase it. Introducing chemisorbed hydrogen with varying coverages modulates the metal-water interactions.

JOURNAL OF PHYSICAL CHEMISTRY C (2021)

Article Multidisciplinary Sciences

Stripping away ion hydration shells in electrical double-layer formation: Water networks matter

Serena R. Alfarano et al.

Summary: The study combines experiments and simulations to provide a molecular picture of double-layer formation under applied voltage, showing the stripping away of cation/anion hydration shells for an NaCl electrolyte at the Au surface at varying bias potentials. Results indicate that Na+ is attracted towards the electrode at the smallest negative potentials, while stripping of the Cl- hydration shell occurs only at higher potential values. The phenomena are measured directly by THz spectroscopy using ultrabright synchrotron light and rationalized by molecular dynamics simulations and electronic-structure calculations.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2021)

Article Multidisciplinary Sciences

Size dependence of hydrophobic hydration at electrified gold/water interfaces

Alessandra Serva et al.

Summary: Hydrophobic hydration at the metal/water interface is studied using constant applied potential molecular dynamics in this work. The study proposes an adaptation of the Lum-Chandler-Weeks theory to describe the free energy of hydrophobic hydration at the interface, showing a preference for outer-sphere adsorption of small hydrophobic solutes at the gold surface and higher free energy cost for hydrating larger hydrophobes at the interface compared to the bulk.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2021)

Article Chemistry, Physical

Effect of the metallicity on the capacitance of gold-aqueous sodium chloride interfaces

Alessandra Serva et al.

Summary: Electrochemistry experiments have shown that the capacitance of electrode-electrolyte interfaces is much larger for good metals like gold and platinum compared to carbon-based materials. By adjusting the metallicity of gold through the width of the Gaussian charge distribution, the capacitance of aqueous solutions can be modified. The presence of salt can lead to adsorption of Na+ cations on the surface of metallic gold electrodes.

JOURNAL OF CHEMICAL PHYSICS (2021)

Article Chemistry, Physical

Enhancing oxygen reduction electrocatalysis by tuning interfacial hydrogen bonds

Tao Wang et al.

Summary: The proton activity at the electrified interface plays a crucial role in the kinetics of proton-coupled electron transfer reactions. By using a library of protic ionic liquids on platinum and gold interfaces, researchers have successfully enhanced the oxygen reduction reaction activity by up to fivefold, showing a volcano-shaped dependence on the pK(a) of the ionic liquid. This enhancement is attributed to strengthened hydrogen bonds between ORR products and ionic liquids with similar pK(a)s, leading to favorable PCET kinetics.

NATURE CATALYSIS (2021)

Article Chemistry, Physical

The role of ruthenium in improving the kinetics of hydrogen oxidation and evolution reactions of platinum

Shangqian Zhu et al.

Summary: Modifying Pt surfaces with foreign metals of higher oxophilicity is a promising approach to enhance hydrogen evolution and oxidation kinetics. This study on Ru-modified Pt reveals that the activity is proportional to the Ru coverage, with strain and electronic effects of the Pt substrate lowering the energy barrier and improving catalytic activities. This work not only deepens the understanding of hydrogen electrocatalysis mechanisms, but also guides the rational design of advanced electrocatalysts.

NATURE CATALYSIS (2021)

Article Chemistry, Multidisciplinary

Cation- and pH-Dependent Hydrogen Evolution and Oxidation Reaction Kinetics

Botao Huang et al.

Summary: This study investigated the role of structure-making/breaking cations in the electrolyte as spectator cations in hydrogen evolution and oxidation reactions. It was found that the kinetics of these reactions can be significantly altered by these cations, highlighting the potential to control reaction rates by tuning interfacial structures of cation and solvents.

JACS AU (2021)

Article Chemistry, Physical

Caffeinated Interfaces Enhance Alkaline Hydrogen Electrocatalysis

Saad Intikhab et al.

ACS CATALYSIS (2020)

Article Chemistry, Physical

Beyond Adsorption Descriptors in Hydrogen Electrocatalysis

Luis Rebollar et al.

ACS CATALYSIS (2020)

Article Chemistry, Multidisciplinary

Trends in Alkaline Hydrogen Evolution Activity on Cobalt Phosphide Electrocatalysts Doped with Transition Metals

Yana Men et al.

CELL REPORTS PHYSICAL SCIENCE (2020)

Article Chemistry, Multidisciplinary

Interfacial water shuffling the intermediates of hydrogen oxidation and evolution reactions in aqueous media

Ershuai Liu et al.

ENERGY & ENVIRONMENTAL SCIENCE (2020)

Article Multidisciplinary Sciences

Versatile electrification of two-dimensional nanomaterials in water

Benoit Grosjean et al.

NATURE COMMUNICATIONS (2019)

Article Chemistry, Physical

Implicit self-consistent electrolyte model in plane-wave density-functional theory

Kiran Mathew et al.

JOURNAL OF CHEMICAL PHYSICS (2019)

Review Chemistry, Multidisciplinary

The Hydrogen Evolution Reaction in Alkaline Solution: From Theory, Single Crystal Models, to Practical Electrocatalysts

Yao Zheng et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2018)

Article Chemistry, Physical

Layering and Ordering in Electrochemical Double Layers

Yihua Liu et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2018)

Article Chemistry, Multidisciplinary

Explanation of Dramatic pH-Dependence of Hydrogen Binding on Noble Metal Electrode: Greatly Weakened Water Adsorption at High pH

Tao Cheng et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2018)

Article Chemistry, Physical

Recent advances in understanding the pH dependence of the hydrogen oxidation and evolution reactions

Stephen A. Giles et al.

JOURNAL OF CATALYSIS (2018)

Article Chemistry, Physical

The Fate of Water at the Electrochemical Interfaces: Electrochemical Behavior of Free Water Versus Coordinating Water

Nicolas Dubouis et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2018)

Review Chemistry, Physical

Current understandings of the sluggish kinetics of the hydrogen evolution and oxidation reactions in base

Qingying Jia et al.

CURRENT OPINION IN ELECTROCHEMISTRY (2018)

Article Chemistry, Multidisciplinary

Experimental Proof of the Bifunctional Mechanism for the Hydrogen Oxidation in Alkaline Media

Jingkun Li et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2017)

Article Chemistry, Multidisciplinary

Co-adsorption of Cations as the Cause of the Apparent pH Dependence of Hydrogen Adsorption on a Stepped Platinum Single-Crystal Electrode

Xiaoting Chen et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2017)

Article Chemistry, Multidisciplinary

Hydrophobic Water Probed Experimentally at the Gold Electrode/Aqueous Interface

Yujin Tong et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2017)

Article Chemistry, Physical

Development of a ReaxFF Reactive Force Field for the Pt-Ni Alloy Catalyst

Yun Kyung Shin et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2016)

Article Chemistry, Physical

Potential Dependence of Electrochemical Barriers from ab Initio Calculations

Karen Chant et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2016)

Article Chemistry, Physical

Design principles for hydrogen evolution reaction catalyst materials

Dusan Strmcnik et al.

NANO ENERGY (2016)

Article Chemistry, Multidisciplinary

Pt-Ru catalyzed hydrogen oxidation in alkaline media: oxophilic effect or electronic effect?

Ying Wang et al.

ENERGY & ENVIRONMENTAL SCIENCE (2015)

Article Chemistry, Physical

Electrochemical Barriers Made Simple

Karen Chan et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2015)

Article Chemistry, Multidisciplinary

New insights into the electrochemical hydrogen oxidation and evolution reaction mechanism

J. Durst et al.

ENERGY & ENVIRONMENTAL SCIENCE (2014)

Article Chemistry, Multidisciplinary

Improving the hydrogen oxidation reaction rate by promotion of hydroxyl adsorption

Dusan Strmcnik et al.

NATURE CHEMISTRY (2013)

Article Multidisciplinary Sciences

Hydration of metal surfaces can be dynamically heterogeneous and hydrophobic

David T. Limmer et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2013)

Article Computer Science, Theory & Methods

Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques

H. M. Aktulga et al.

PARALLEL COMPUTING (2012)

Article Chemistry, Physical

Effects of Li+, K+, and Ba2+ Cations on the ORR at Model and High Surface Area Pt and Au Surfaces in Alkaline Solutions

D. Strmcnik et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2011)

Article Electrochemistry

Milestones of the development of kinetics of electrode reactions

Gyoergy Inzelt

JOURNAL OF SOLID STATE ELECTROCHEMISTRY (2011)

Article Multidisciplinary Sciences

Ionic Liquid-Mediated Selective Conversion of CO2 to CO at Low Overpotentials

Brian A. Rosen et al.

SCIENCE (2011)

Article Electrochemistry

Hydrogen Oxidation and Evolution Reaction Kinetics on Platinum: Acid vs Alkaline Electrolytes

Wenchao Sheng et al.

JOURNAL OF THE ELECTROCHEMICAL SOCIETY (2010)

Article Chemistry, Multidisciplinary

The role of non-covalent interactions in electrocatalytic fuel-cell reactions on platinum

D. Strmcnik et al.

NATURE CHEMISTRY (2009)

Article Multidisciplinary Sciences

Sustainable hydrogen production

JA Turner

SCIENCE (2004)

Article Multidisciplinary Sciences

Energy resources and global development

J Chow et al.

SCIENCE (2003)