Engineering hexagonal-silicon monolayer for high-performance water splitting electrocatalysts

被引：4

作者：

Jonuarti, Riri ^{[1
]}

Suprijadi ^{[2
]}

Ratnawulan ^{[1
]}

Zulaehah, Siti ^{[3
]}

Hidayat, Rahmat ^{[1
]}

Yulkifli ^{[1
]}

机构：

[1] Univ Negeri Padang, Dept Phys, Jalan Prof Dr Hamka Air Tawar Barat, Padang 25171, Indonesia

[2] Inst Teknol Bandung, Dept Phys, Jalan Ganesha 10, Bandung 40132, Indonesia

[3] Univ Muhammadiyah Purwokerto, Dept Mech Engn, Jalan KH Ahmad Dahlan,Kembaran, Kembaran 53182, Banyumas, Indonesia

来源：

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY | 2024年 / 51卷

关键词：

Hexagonal silicon monolayer; Lattice substitution; Hydrogen evolution reaction; Oxygen evolution reaction; Water splitting; Density functional theory; HYDROGEN EVOLUTION; EFFICIENT; ENERGY; METAL; NANOSHEETS; OXIDATION; BEHAVIOR; LIGHT; PURE; NI;

D O I：

10.1016/j.ijhydene.2023.09.117

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We report on the performance of hexagonal silicon (hSi)-based electrocatalysts with lattice substitution using a single Ge (Ge/hSi) and a single Ti (Ti/hSi) in promoting the hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) via the water splitting process. All data provided in this work is generated using density functional theory (DFT)based total energy calculations. Based on the results, we conclude that both Ge/hSi and Ti/ hSi surfaces have the potential to be developed as HER and OER electrocatalysts. The Ti/hSi electrocatalyst outperforms Ge/hSi in terms of performance in decomposing H2O molecules and promoting OER due to its twice lower overpotential than the OER overpotential on the Ge/hSi surface. However, in comparison to H bonding to the Ti/hSi surface, Ge/ hSi is somewhat weaker at binding H*, making Ge/hSi slightly easier to induce HER compared to Ti/hSi. These findings will have a considerable impact on the development of new non-Pt group metal (non-PGM) catalysts.(c) 2023 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.

引用

页码：1068 / 1078

页数：11

共 66 条

[1]

[Anonymous], 2020, Theoretical chemistry for advanced materials, V224

[2] Photoactivated reaction of water with silicon nanoparticles [J].

Bahruji, Hasliza ;

Bowker, Michael ;

Davies, Philip R. .

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2009, 34 (20) :8504-8510

[3] Porous silicon nanoparticles as a nanophotocathode for photoelectrochemical water splitting [J].

Chandrasekaran, Soundarrajan ;

McInnes, Steven J. P. ;

Macdonald, Thomas J. ;

Nann, Thomas ;

Voelcker, Nicolas H. .

RSC ADVANCES, 2015, 5 (104) :85978-85982

[4] Os/Si nanocomposites as excellent hydrogen evolution electrocatalysts with thermodynamically more favorable hydrogen adsorption free energy than platinum [J].

Cheng, Yafei ;

Fan, Xing ;

Liao, Fan ;

Lu, Shunkai ;

Li, Youyong ;

Liu, Liangbin ;

Li, Yanqing ;

Lin, Haiping ;

Shao, Mingwang ;

Lee, Shuit-Tong .

NANO ENERGY, 2017, 39 :284-290

[5] Insights from density functional theory calculations on heteroatom P-doped ZnIn2S4 bilayer nanosheets with atomic-level charge steering for photocatalytic water splitting [J].

Chong, Wei-Kean ;

Ng, Boon-Junn ;

Er, Chen-Chen ;

Tan, Lling-Lling ;

Chai, Siang-Piao .

SCIENTIFIC REPORTS, 2022, 12 (01)

[6] Optical and Structural Properties of Silicon Nanocrystals Embedded in SiOx Matrix Obtained by HWCVD [J].

Coyopol, A. ;

Garcia-Salgado, G. ;

Diaz-Becerril, T. ;

Juarez, H. ;

Rosendo, E. ;

Lopez, R. ;

Pacio, M. ;

Luna-Lopez, J. A. ;

Carrillo-Lopez, J. .

JOURNAL OF NANOMATERIALS, 2012, 2012

[7] Design and Cost Analysis of 100 MW Perovskite Solar Panel Manufacturing Process in Different Locations [J].

Culik, Pavel ;

Brooks, Keith ;

Momblona, Cristina ;

Adams, Martin ;

Kinge, Sachin ;

Marechal, Francois ;

Dyson, Paul J. ;

Nazeeruddin, Mohammad Khaja .

ACS ENERGY LETTERS, 2022, 7 (09) :3039-3044

[8] Bottom-up synthesis of high surface area mesoporous crystalline silicon and evaluation of its hydrogen evolution performance [J].

Dai, Fang ;

Zai, Jiantao ;

Yi, Ran ;

Gordin, Mikhail L. ;

Sohn, Hiesang ;

Chen, Shuru ;

Wang, Donghai .

NATURE COMMUNICATIONS, 2014, 5

[9] Water Splitting Reaction at Polar Lithium Niobate Surfaces [J].

Dues, Christof ;

Schmidt, Wolf Gero ;

Sanna, Simone .

ACS OMEGA, 2019, 4 (02) :3850-3859

[10] DFT-D2 simulations of water adsorption and dissociation on the low-index surfaces of mackinawite (FeS) [J].

Dzade, N. Y. ;

Roldan, A. ;

de Leeuw, N. H. .

JOURNAL OF CHEMICAL PHYSICS, 2016, 144 (17)

← 1 2 3 4 5 6 7 →