Experimental Energies of Formation Reactions for Adsorbates on Late Transition Metal Surfaces: a Database Update

Surface Science, Journal Year: 2025, Volume and Issue: unknown, P. 122714 - 122714

Published: Feb. 1, 2025

Language: Английский

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Limits of BOSS DFT: O₂ + Al(111) Dynamics on a Screened Hybrid Van der Waals DFT Potential Energy Surface

The Journal of Physical Chemistry C, Journal Year: 2025, Volume and Issue: unknown

Published: March 6, 2025

Language: Английский

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Non-Markovian Effects in Quantum Rate Calculations of Hydrogen Diffusion with Electronic Friction

Physical Review Letters, Journal Year: 2025, Volume and Issue: 134(22)

Published: June 2, 2025

We address the challenge of incorporating non-Markovian electronic friction effects in quantum-mechanical approximations dynamical observables. A generalized Langevin equation is formulated for ring-polymer molecular dynamics rate calculations, which combines with a description nuclear quantum adsorbates on metal surfaces. An efficient propagation algorithm introduced that captures both spatial dependence strength and frictional memory. This framework applied to model hydrogen diffusing Cu(111) derived from density functional theory revealing significant alterations constants tunneling crossover temperatures due effects. Our findings explain why previous classical simulations Markovian showed unexpectedly good agreement experiment, highlighting critical role first-principles atomistic simulations. Published by American Physical Society 2025

Language: Английский

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Best-of-both-worlds computational approaches to difficult-to-model dissociation reactions on metal surfaces

Chemical Science, Journal Year: 2024, Volume and Issue: unknown

Published: Nov. 5, 2024

The accurate modeling of dissociative chemisorption molecules on metal surfaces presents an exciting scientific challenge to theorists, and is practically relevant heterogeneously catalyzed reactive processes in computational catalysis. first important the field that barriers for are not yet available from principles methods. For systems prone charge transfer (for which difference between work function surface electron affinity molecule larger than 7 eV) this problem can be circumvented: chemically barrier heights extracted with a semi-empirical version density functional theory (DFT). However, second posed by (full or partial) molecule. these Born-Oppenheimer approximation breaks down, currently no method established accuracy exists resulting effect non-adiabatic energy dissipation reaction. Because two problems exist class reactions, approach computing heights, would demand computed experimental probabilities match, unlikely work. This Perspective vision how may solved. We suggest parameterized functionals used as previous DFT, but parameters based calculations electronic structure also diffusion Monte-Carlo (DMC) random phase (RPA) probably best methods pursue framework we call first-principles DFT (FPB-DFT) - providing DMC RPA steppingstone towards benchmarking future applications Probably FPB screened hybrid exchange combination non-local van der Waals correlation. propose new friction called scattering potential (SPF) could combine advantages avoid disadvantages main existing approaches describing effects: extracting calculation full molecule-metal system, it might possible compute coefficients shifts computationally convenient robust fashion. Combining FPB-DFT SPF eventually result chemical difficult-to-model transfer. should enable construction representative database surfaces. Such allow testing functionals, or, more generally, reactions huge importance industry. Additionally, sub-class focus essential sustainable chemistry future. Adding envisaged large databases already mostly addressing gas will have claim universality,

Language: Английский

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Structural studies and fabrication of mononuclear ionic copper(II) complexes induced polyvinylpyrrolidone films for optical band gap tunning

Inorganic Chemistry Communications, Journal Year: 2024, Volume and Issue: unknown, P. 113821 - 113821

Published: Dec. 1, 2024

Language: Английский

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