Searching for novel photocatalysts is one of the most important topic in photocatalytic fields. In the present work, we propose a feasible approach to improve the photocatalytic activities of 2D bilayers through surface decoration, i.e. hydrogenation, halogenation, and hydroxylation. Our investigations demonstrate that after surface modification, the optical adsorption expands into the visible region, while a built-in electric field is induced due to the interlayer coupling, which can promote the charge separation for photogenerated electron-hole pairs. Our results show that the indirect-direct band gap transition of SiC, SnC, BN and GaN can be realised through adatom decoration. Furthermore, the surface-modified 2D bilayers have suitable VBM and CBM alignments with the oxidation and reduction potentials for water splitting, suggesting powerful potentials in energy and environmental applications.
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http://dx.doi.org/10.1038/srep23104 | DOI Listing |
ACS Nano
March 2024
Department of Chemistry, Yonsei University, Seoul 03722, Republic of Korea.
In this research, we designed a stepwise synthetic method for Au@Pt hexapods where six elongated Au pods are arranged in a pairwise perpendicular fashion, sharing a common point (the central origin in a Cartesian-coordinate-like hexapod shape), featured with tip-selectively decorated Pt square nanoplates. Au@Pt hexapods were successfully synthesized by applying three distinctive chemical reactions in a stepwise manner. The Pt adatoms formed discontinuous thin nanoplates that selectively covered six concave facets of a Au truncated octahedron and served as etching masks in the succeeding etching process, which prevented underlying Au atoms from being oxidized.
View Article and Find Full Text PDFSci Rep
December 2023
Department of Physics, University of School of Sciences, Gujarat University, 380 009, Ahmedabad, Gujarat, India.
Considering the current breakthrough in gas sensor technology, we have examined impact of CH in the vicinity of pristine MoSSe and Pd/Pt decorated MoSSe monolayers using first principles approach. The negative formation energies confirm structural stability of considered monolayers. The pristine MoSSe monolayer is semiconductor having 1.
View Article and Find Full Text PDFCommun Chem
December 2023
Institute of Physics and University of Chinese Academy of Sciences, Chinese Academy of Sciences, Beijing, 100190, China.
Adatom engineering represents a highly promising opportunity for enhancing electrochemical CO reduction reaction (CORR). However, the aggregation of adatoms under typical reaction conditions often leads to a decline in catalyst activity. Recent studies have revealed that N-heterocyclic carbene (NHC) can stabilize surface adatoms.
View Article and Find Full Text PDFRSC Adv
October 2023
Surface Analysis and Materials Engineering Research Group, School of Mathematics, Statistics, Chemistry and Physics, College of Science, Technology, Engineering and Mathematics, Murdoch University Murdoch WA 6150 Australia
Hexagonal boron nitride (h-BN) has been widely utilized in various strategic applications. Fine-tuning properties of BN towards the desired application often involves ad-atom adsorption of modifying its geometries through creating surface defects. This work utilizes accurate DFT computations to investigate adsorption of selected 1st and 2nd row elements (H, Li, C, O, Al, Si, P, S) of the periodic table on various structural geometries of BN.
View Article and Find Full Text PDFJ Phys Condens Matter
September 2023
Department of Precision Engineering, Graduate School of Engineering, Osaka University, 2-1 Yamada-oka, Suita, Osaka 565-0871, Japan.
The behavior of adsorbate-induced surface transformation can be clearly understood given the mechanical aspects of such phenomenon are well described at the atomic level. In this study, we provide the atomic-level description on the formation of Cu clusters on the Cu(111) surface by performing set of molecular dynamics simulations driven by machine-learning force-field. The simulations at 450 K-550 K show clusters are formed within a hundred of ns when the Cu surface is exposed with CO.
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