Toward Chemical Accuracy for Chemi- and Physisorption with an Efficient Density Functional

Kothakonda, Manish; Patra, Abhirup; Zhang, Ruiqi; Ning, Jinliang; Furness, James; Zhao, Qing; Sun, Jianwei

doi:10.1021/acs.jpcc.5c08744

Title: Toward Chemical Accuracy for Chemi- and Physisorption with an Efficient Density Functional

Journal Article · Mon Feb 16 00:00:00 UTC 2026 · Journal of Physical Chemistry. C

DOI: https://doi.org/10.1021/acs.jpcc.5c08744 · OSTI ID:3020797

^[1];

^[2]; Zhang, Ruiqi ^[1]; Ning, Jinliang ^[1];

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^[3];

^[1]

Tulane Univ., New Orleans, LA (United States)
Univ. of Delaware, Newark, DE (United States); Shell Technology Center, Houston, TX (United States)
Northeastern Univ., Boston, MA (United States)

Understanding molecular adsorption on surfaces underpins many problems in chemistry and materials science. Accurately and efficiently describing the adsorption has been a challenging task for first-principles methods as the process can involve both short-range chemical bond formations and long-range physical interactions, e.g., van der Waals (vdW) interaction. Density functional theory presents an appealing choice for modeling adsorption reactions, although calculations with many exchange-correlation density functional approximations struggle to accurately describe both chemical and physical molecular adsorptions. Here, we propose an efficient density functional approximation that is accurate for both chemical and physical adsorption by concurrently optimizing its semilocal component and the long-range vdW correction against the prototypical adsorption CO/Pt(111) and Ar₂ binding energy curve. The resulting function opens the door to accurate and efficient modeling of general molecular adsorption.

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Research Organization:: Tulane Univ., New Orleans, LA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0014208

OSTI ID:: 3020797

Journal Information:: Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Journal Issue: 8 Vol. 130; ISSN 1932-7455; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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