Big data in a nano world: a review on computational, data-driven design of nanomaterials structures, properties, and synthesis

RX Yang, CA McCandler, O Andriuc, M Siron… - ACS …, 2022 - ACS Publications
The recent rise of computational, data-driven research has significant potential to accelerate
materials discovery. Automated workflows and materials databases are being rapidly …

Synthesis of magnetic metal-organic frame material and its application in food sample preparation

J Yang, Y Wang, M Pan, X Xie, K Liu, L Hong, S Wang - Foods, 2020 - mdpi.com
A variety of contaminants in food is an important aspect affecting food safety. Due to the
presence of its trace amounts and the complexity of food matrix, it is very difficult to …

Design of platinum single-atom doped metal nanoclusters as efficient oxygen reduction electrocatalysts by coupling electronic descriptor

Q Liu, X Wang, L Li, K Song, P Qian, YP Feng - Nano Research, 2022 - Springer
Inspired by the single-atom catalysts (SACs) concept, we rationally design a series of Pt
single atom catalysts embedded in different transition metal nanoclusters through first …

Molecular-level insights into the electronic effects in platinum-catalyzed carbon monoxide oxidation

W Chen, J Cao, J Yang, Y Cao, H Zhang… - Nature …, 2021 - nature.com
A molecular-level understanding of how the electronic structure of metal center tunes the
catalytic behaviors remains a grand challenge in heterogeneous catalysis. Herein, we report …

Molar-fraction-tunable synthesis of Ag–Au Alloy Nanoparticles via a dual evaporation–condensation method as supported catalysts for CO oxidation

N Sakono, Y Ishida, K Ogo, N Tsumori… - ACS Applied Nano …, 2023 - ACS Publications
The properties of nanoparticles composed of two metallic elements are affected by their
synergy as well as the composition and structure of nanocrystals. Therefore, precise …

Handheld Crop Pest Sensor Using Binary Catalyst-Loaded Nano-SnO2 Particles for Oxidative Signal Amplification

P Kumar, M Chandel, S Kataria, K Swami, K Kaur… - ACS …, 2023 - ACS Publications
In agriculture, pest management is a major challenge. Crop releases volatiles in response to
the pest; hence, sensing these volatile signals at a very early stage will ease pest …

Theoretical study on the reaction kinetics of CO oxidation by nitrogen-doped graphene catalysts with different ligand structures

C Qin, S Ruan, K Xu, C He, Y Shi, B Feng, L Zhang - Molecular Catalysis, 2023 - Elsevier
Harmful carbon monoxide (CO) gas from vehicle exhaust and fossil fuel combustion
seriously affects the ecological environment and human health, although this issue can be …

Phonon-limited mobility for novel two-dimensional semiconductors of BC3 and C3N: first-principles calculation

Y Su, S Cao, LB Shi, P Qian - Applied Surface Science, 2020 - Elsevier
Abstract BC 3 and C 3 N are all novel two-dimensional (2D) semiconductors with excellent
thermodynamic stability and high lattice thermal conductivity. To obtain accurate results …

Gold Segregation Improves Electrocatalytic Activity of Icosahedron Au@Pt Nanocluster: Insights from Machine Learning

D Chen, Z Lai, J Zhang, J Chen, P Hu… - Chinese Journal of …, 2021 - Wiley Online Library
Main observation and conclusion As a common electrocatalytic system, Au‐Pt alloy particles
are often prepared as Au‐core‐Pt‐shell (Au@ Pt) to make full use of platinum. However, Au …

What factors reduce carrier mobility of organic-inorganic hybrid perovskite for (BA) 2MAGe2I7 and (BA) 2MASn2I7?

S Cao, HB Chen, Y Su, LB Shi, P Qian - Applied Surface Science, 2021 - Elsevier
To overcome the poor environmental stability and toxicity caused by lead, germanium/tin-
based perovskite becomes a promising material for solar cells and optoelectronics. An …