Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Eliminating Delocalization Error to Improve Heterogeneous Catalysis
  Predictions with Molecular DFT+U   Approximate semi-local density functional theory (DFT) is known to
underestimate surface formation energies yet paradoxically overbind adsorbates
on catalytic transition-metal oxide surfaces due to delocalization error. The
low-cost DFT+U approach only improves surface formation energies for early
transition-metal oxides or adsorption energies for late transition-metal
oxides. In this work, we demonstrate that this inefficacy arises due to the
conventional usage of metal-centered atomic orbitals as projectors within
DFT+U. We analyze electron density rearrangement during surface formation and O
atom adsorption on rutile transition-metal oxides to highlight that a standard
DFT+U correction fails to tune properties when the corresponding density
rearrangement is highly delocalized across both metal and oxygen sites. To
improve both surface properties simultaneously while retaining the simplicity
of a single-site DFT+U correction, we systematically construct
multi-atom-centered molecular-orbital-like projectors for DFT+U. We demonstrate
this molecular DFT+U approach for tuning adsorption energies and surface
formation energies of minimal two-dimensional models of representative early
(i.e., TiO2) and late (i.e., PtO2) transition-metal oxides. Molecular DFT+U
simultaneously corrects adsorption energies and surface formation energies of
multi-layer models of rutile TiO2(110) and PtO2(110) to resolve the paradoxical
description of surface stability and surface reactivity of semi-local DFT.

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The categories of this paper are: hep-th
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The categories of this paper are: bayes-an
18
The categories of this paper are: econ
24
The categories of this paper are: dg-ga
37
The categories of this paper are: supr-con
25
The categories of this paper are: patt-sol
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The categories of this paper are: cs
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The categories of this paper are: astro-ph
28
The categories of this paper are: alg-geom
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The categories of this paper are: mtrl-th
33
The categories of this paper are: plasm-ph
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The categories of this paper are: gr-qc
20
The categories of this paper are: acc-phys
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The categories of this paper are: nucl-ex
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The categories of this paper are: nucl-th
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The categories of this paper are: quant-ph