Capturing Surface Coverage Effects in Heterogeneous Catalysis

Hensley, Alyssa J. R.; Chaudhary, Neeru; Cardwell, Naseeha; Onyango, Isaac; Wang, Yong; Wu, Di; McEwen, Jean-Sabin

doi:10.1021/acs.jpcc.4c05086

Capturing Surface Coverage Effects in Heterogeneous Catalysis

Journal Article · Tue Dec 03 00:00:00 EST 2024 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.4c05086· OSTI ID:2888284

^[1]; Chaudhary, Neeru ^[2]; Cardwell, Naseeha ^[3]; Onyango, Isaac ^[3]; ^[4]; ^[3]; ^[4]

Washington State University, Pullman, WA (United States); Stevens Institute of Technology, Hoboken, NJ (United States)
Washington State University, Pullman, WA (United States); Nanyang Technological University (Singapore)
Washington State University, Pullman, WA (United States)
Washington State University, Pullman, WA (United States); Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)

Adsorbate–adsorbate lateral interactions at relevant surface coverages have a significant effect on chemical kinetics, thereby influencing the activity of a heterogeneous catalyst. Coverage-dependent kinetic and thermodynamic parameters therefore must be included in studies of such complex systems to properly predict the turnover frequencies and kinetic trends. Thus, it becomes extremely important to accurately capture the strength of lateral interactions between neighboring species under realistic reaction conditions. In this Perspective, we discuss the various existing computational and experimental methods for determining adspecies coverage and configurational effects. The choice of the tools and methods employed in such studies depends on factors such as time, length scales, computational cost, the presence of solvents, and reaction conditions. The applications of each method and the respective challenges are also discussed here. As a result, we discuss the recent developments and future of the state-of-the-art for inclusion of surface coverage and configuration into a holistic picture for accurate predictions of catalytic behavior.

View Accepted Manuscript (DOE)

Research Organization:: Pacific Northwest National Laboratory (PNNL), Richland, WA (United States); Washington State University, Pullman, WA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB)

Grant/Contract Number:: AC05-76RL01830; SC0014560

OSTI ID:: 2888284

Alternate ID(s):: OSTI ID: 2530582
OSTI ID: 2564584

Report Number(s):: PNNL-SA--205378

Journal Information:: Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Journal Issue: 4 Vol. 129; ISSN 1932-7455; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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09 BIOMASS FUELS
42 ENGINEERING
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
74 ATOMIC AND MOLECULAR PHYSICS
77 NANOSCIENCE AND NANOTECHNOLOGY
97 MATHEMATICS AND COMPUTING
Adsorption
Calorimetry
Cluster Expansion
Energy
Heterogenous Catalysis
Interfaces
Lateral interactions
Mean-field model
Molecular Dynamics
Monte-Carlo Simulation
Neural Network
Solvents
Surface interactions
X-ray Spectroscopy
adsorption
coverage effects
density functional theory
energy
interfaces
multi-scale models
solvents
surface interactions

Capturing Surface Coverage Effects in Heterogeneous Catalysis

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