Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Obstructed surface states as the origin of catalytic activity in
  inorganic heterogeneous catalysts   The discovery of new catalysts that are efficient, sustainable, and low-cost
is a major research endeavor for many industrial chemical processes. This
requires an understanding and determination of the catalytic origins for the
given catalysts, which still remains a challenge. Here we describe a novel
method to identify new catalysts based on searching for crystalline
symmetry-protected obstructed atomic insulators (OAIs) that have metallic
surface states on otherwise semiconducting or insulating compounds. The Wannier
charge centers in OAIs are pinned by symmetries at some empty Wyckoff positions
so that surfaces that accommodate these sites are guaranteed to have metallic
obstructed surface states (OSSs). Beyond the well-studied 2H-MoS2, we further
verified our theory on the catalysts, 2H-MoTe2, and 1T'-MoTe2, whose catalytic
active sites are consistent with our calculations of obstructed Wannier charge
centers (OWCCs) and OSSs. In addition, we have predicted the location of
catalytic active sites and confirmed these predictions by exploring the
hydrogen evolution reaction on NiPS3 bulk single crystals, which we find to be
one of the most promising new catalysts with high activity and, moreover, of
low cost. Most importantly, we successfully identified several high-efficient
catalysts just by considering the number of OWCCs and the crystal symmetry of
the OAIs. Using the real space invariant theory and high-throughput
computational methods applied to a database of 34013 topologically trivial
insulators, we have identified 1788 unique OAIs (3383 ICSDs), of which 465 are
potential high-quality catalysts for heterogeneous reactions. The Miller
indices of the active surfaces are also obtained. Our new methodology will
facilitate and accelerate the discovery of new catalysts for a wide range of
heterogeneous redox reactions, where sustainability, toxicity, and cost must be
considered.

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The categories of this paper are: hep-ph
10
The categories of this paper are: q-bio
32
The categories of this paper are: atom-ph
2
The categories of this paper are: math
33
The categories of this paper are: plasm-ph
20
The categories of this paper are: acc-phys
29
The categories of this paper are: funct-an
31
The categories of this paper are: ao-sci
19
The categories of this paper are: eess
37
The categories of this paper are: supr-con
36
The categories of this paper are: cmp-lg
24
The categories of this paper are: dg-ga
35
The categories of this paper are: mtrl-th
30
The categories of this paper are: q-alg
3
The categories of this paper are: physics
25
The categories of this paper are: patt-sol