Exploring the hydrogen evolution catalytic activity of the orthorhombic and hexagonal borophene as the hydrogen storage material

Yu, Ende; Yong, Pan

doi:10.1016/j.electacta.2022.141391

Cited by 81 publications

(20 citation statements)

References 66 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The Tafel reaction is a nonelectrochemical step, which is independent of working potential . It is known that the HER elementary reactions can be affected by the H surface coverage. , As described below, one active Pt site might accommodate two H* at the same time under high H surface coverage (>1 ML). Figure shows the four possible HER reaction cycles at low and high H surface coverage.…”

Section: Computational and Experimental Methodsmentioning

confidence: 99%

First-Principles-Based Kinetic Monte Carlo Model of Hydrogen Evolution Reaction under Realistic Conditions: Solvent, Hydrogen Coverage and Electric Field Effects

Luo,

Guan,

Liu

et al. 2024

ACS Catal.

View full text Add to dashboard Cite

The hydrogen evolution reaction (HER) plays an important role in electrocatalytic water splitting. Despite the progress on the development of HER catalysts, the dynamic evolution of HER reaction under realistic electrochemical conditions considering the electric field, solvent, and hydrogen coverage effects is still unclear. In this study, a first-principles-based H surface coverage and potential-dependent kinetic Monte Carlo (KMC) HER model on the Pt (111)/Pt (100) surface is presented. The reaction kinetics and electronic structure analysis of HER on Pt surfaces in the presence of dihydrated proton (H 5 O 2 + ) and H surface coverage is investigated using density functional theory (DFT). The HER KMC model was developed based on the DFT-calculated energetics. The KMC simulation results showed that consideration of H 5 O 2 + species and dynamic evolution of H coverage is essential for accurate description of HER reaction on the Pt catalyst, which fits well with HER polarization data. Moreover, sensitivity analysis shows that HER on Pt ( 111) is mainly affected by the Tafel step. On the Pt(100) surface, HER is primarily governed by the Heyrovsky pathway. Surface species evolution analysis demonstrates that the high working potential accelerated the formation of [Pt-2H] species, leading to increased H coverage and accelerating the HER process. The predicted weakened H binding strength and increased H coverage at high HER working potential was verified by in situ attenuated total reflection Fourier transformed infrared spectroscopy analysis. Overall, the proposed DFT-KMC model represents the state-of-art dynamic simulation of catalytic HER reaction, providing important insights into the evolution of HER under realistic operation conditions.

show abstract

Section: Computational and Experimental Methodsmentioning

confidence: 99%

First-Principles-Based Kinetic Monte Carlo Model of Hydrogen Evolution Reaction under Realistic Conditions: Solvent, Hydrogen Coverage and Electric Field Effects

Luo,

Guan,

Liu

et al. 2024

ACS Catal.

View full text Add to dashboard Cite

show abstract

“…In addition, the total energy of In 2 O 3 with these vacancies was treated by the density mixing scheme in conjunction with the conjugate gradient technique. During the structural optimization, the lattice parameters and atomic positions of In 2 O 3 with these vacancies were fully relaxed 33–36 …”

Section: Theoretical Methodsmentioning

confidence: 99%

Influence of vacancies on the optical and electronic properties of the rhombohedral In₂O₃ oxide

Pan,

Wen

2023

J Am Ceram Soc.

Self Cite

View full text Add to dashboard Cite

To study the vacancy mechanism of In2O3, we apply the first‐principles method to study the influence of vacancy on the structural stability, electronic and optical properties of the rhombohedral In2O3. Two vacancies: In‐vacancy (V‐In) and O‐vacancy (V‐O) are considered here. The calculated results show that the rhombohedral In2O3 with In‐vacancy and O‐vacancy are thermodynamic and dynamical stabilities based on the vacancy formation energy and phonon dispersion. In particular, In‐vacancy has better thermodynamic stability in comparison to the O‐vacancy. Importantly, the rhombohedral In2O3 exhibits ultraviolet properties. However, two vacancies lead to the peak migration from the ultraviolet region to the visible light region. Furthermore, it is found that the calculated band gap of In2O3 with In‐vacancy is 1.07 eV, which is wider than the parent In2O3 (0.841 eV). Naturally, the wide band gap of In‐vacancy is that the removed In atom aggravates the difficulty of the electronic interaction between the conduction band and the valence band near the Fermi level. On the contrary, O‐vacancy shows metallic behavior because O‐vacancy (V‐O) enhances the electronic interaction near the Fermi level.

show abstract

“…Obviously, the first-principles is an effective method for studying the physical and chemical properties of a solid at the electronic level. [52][53][54][55] In this study, the total energy, elastic modulus, hardness and electronic structure of TiB 4 tetraborides were completed by applying the first-principles method, as implemented in CASTEP code. 56 The exchange correlation functional of TiB 4 tetraborides was used by generalized gradient approximation (GGA) with the PBE functional.…”

Section: Theoretical Methodsmentioning

confidence: 99%

Theoretical prediction of the structure and hardness of TiB₄ tetraborides from first-principles calculations

Pan

2023

Phys. Chem. Chem. Phys.

Self Cite

View full text Add to dashboard Cite

show abstract

Exploring the hydrogen evolution catalytic activity of the orthorhombic and hexagonal borophene as the hydrogen storage material

Cited by 81 publications

References 66 publications

First-Principles-Based Kinetic Monte Carlo Model of Hydrogen Evolution Reaction under Realistic Conditions: Solvent, Hydrogen Coverage and Electric Field Effects

First-Principles-Based Kinetic Monte Carlo Model of Hydrogen Evolution Reaction under Realistic Conditions: Solvent, Hydrogen Coverage and Electric Field Effects

Influence of vacancies on the optical and electronic properties of the rhombohedral In₂O₃ oxide

Theoretical prediction of the structure and hardness of TiB₄ tetraborides from first-principles calculations

Contact Info

Product

Resources

About

Exploring the hydrogen evolution catalytic activity of the orthorhombic and hexagonal borophene as the hydrogen storage material

Cited by 81 publications

References 66 publications

First-Principles-Based Kinetic Monte Carlo Model of Hydrogen Evolution Reaction under Realistic Conditions: Solvent, Hydrogen Coverage and Electric Field Effects

First-Principles-Based Kinetic Monte Carlo Model of Hydrogen Evolution Reaction under Realistic Conditions: Solvent, Hydrogen Coverage and Electric Field Effects

Influence of vacancies on the optical and electronic properties of the rhombohedral In2O3 oxide

Theoretical prediction of the structure and hardness of TiB4 tetraborides from first-principles calculations

Contact Info

Product

Resources

About

Influence of vacancies on the optical and electronic properties of the rhombohedral In₂O₃ oxide

Theoretical prediction of the structure and hardness of TiB₄ tetraborides from first-principles calculations