Zhou, Si

Overview

My research focuses on computer-aided exploration and design of low-dimensional materials including nanoclusters, 1D nanowires and nanotubes, 2D materials, and their heterostructures, using advanced theoretical modeling approaches such as density functional theory, molecular dynamics simulations and Monte Carlo method, and exploit these novel nanomaterials for electronics, spintronics, energy conversion and storage, and environmental applications.

Research Areas

0204 - CONDENSED MATTER PHYSICS

Research Overview

My research interest is to design functional materials for technological applications by using advanced modelling approaches, including density functional theory (DFT) calculations, molecular dynamics (MD) simulations, time-dependent DFT, and ab initio non-adiabatic molecular dynamics (NAMD) simulations for exploring both static and dynamic structural and electronic properties of materials. I also develop Monte Carlo methods and microkinetic models for simulating the kinetics of chemical reactions, as well as genetic algorithms for global-minimum search of low-dimensional materials. These predicted low-dimensional materials will be exploited for energy conversion and storage, including photo- and electro-catalysts for CO2 reduction, N2 fixation and water splitting for H2 production, electrode materials for metal-sulfur batteries, metal-ion batteries, and metal-air batteries.

Geographic Focus

Australia Country
China Country
Singapore Country
USA Country

Selected Publications

Journal Article

Year	Title
2020	Boron Nitride Nanotubes for Ammonia Synthesis: Activation by Filling Transition Metals Published In Journal of the American Chemical Society
2020	Control of Photocarrier Separation and Recombination at Bismuth Oxyhalide Interface for Nitrogen Fixation Published In Journal of Physical Chemistry Letters
2020	Electrocatalyzing S Cathodes via Multisulfiphilic Sites for Superior Room-Temperature Sodium-Sulfur Batteries Published In ACS Nano
2020	Experimental Realization of Two-Dimensional Buckled Lieb Lattice Published In Nano Letters: a journal dedicated to nanoscience and nanotechnology
2020	Immobilized trimeric metal clusters: A family of the smallest catalysts for selective CO2 reduction toward multi-carbon products Published In Nano Energy
2020	Optimization of photocarrier dynamics and activity in phosphorene with intrinsic defects for nitrogen fixation Published In Journal of Materials Chemistry A
2020	Toward a Reversible Mn⁴⁺/Mn²⁺ Redox Reaction and Dendrite-Free Zn Anode in Near-Neutral Aqueous Zn/MnO2 Batteries via Salt Anion Chemistry Published In Advanced Energy Materials
2020	Vacancy Engineering of Iron-Doped W18O49 Nanoreactors for Low-Barrier Electrochemical Nitrogen Reduction Published In Angewandte Chemie - International Edition
2019	Rational design of two-dimensional hybrid Co/N-doped carbon nanosheet arrays for efficient bi-functional electrocatalysis Published In Sustainable Energy and Fuels
2019	Ultra-thin Ga nanosheets: Analogues of high pressure Ga(iii) Published In Nanoscale

Keywords

low-dimensional materials; first principles calculations; energy conversion and storage

Full Name

Si Zhou

Mailing Address

Squires Way, North Wollongong

Wollongong

NSW

2500

Australia

Located In Facility

Web Of Science Researcher Id

P-6339-2016

Research Areas

0204 - CONDENSED MATTER PHYSICS

Research Overview

My research interest is to design functional materials for technological applications by using advanced modelling approaches, including density functional theory (DFT) calculations, molecular dynamics (MD) simulations, time-dependent DFT, and ab initio non-adiabatic molecular dynamics (NAMD) simulations for exploring both static and dynamic structural and electronic properties of materials. I also develop Monte Carlo methods and microkinetic models for simulating the kinetics of chemical reactions, as well as genetic algorithms for global-minimum search of low-dimensional materials. These predicted low-dimensional materials will be exploited for energy conversion and storage, including photo- and electro-catalysts for CO2 reduction, N2 fixation and water splitting for H2 production, electrode materials for metal-sulfur batteries, metal-ion batteries, and metal-air batteries.

Geographic Focus

Australia Country
China Country
Singapore Country
USA Country

Selected Publications

Journal Article

Year	Title
2020	Boron Nitride Nanotubes for Ammonia Synthesis: Activation by Filling Transition Metals Published In Journal of the American Chemical Society
2020	Control of Photocarrier Separation and Recombination at Bismuth Oxyhalide Interface for Nitrogen Fixation Published In Journal of Physical Chemistry Letters
2020	Electrocatalyzing S Cathodes via Multisulfiphilic Sites for Superior Room-Temperature Sodium-Sulfur Batteries Published In ACS Nano
2020	Experimental Realization of Two-Dimensional Buckled Lieb Lattice Published In Nano Letters: a journal dedicated to nanoscience and nanotechnology
2020	Immobilized trimeric metal clusters: A family of the smallest catalysts for selective CO2 reduction toward multi-carbon products Published In Nano Energy
2020	Optimization of photocarrier dynamics and activity in phosphorene with intrinsic defects for nitrogen fixation Published In Journal of Materials Chemistry A
2020	Toward a Reversible Mn⁴⁺/Mn²⁺ Redox Reaction and Dendrite-Free Zn Anode in Near-Neutral Aqueous Zn/MnO2 Batteries via Salt Anion Chemistry Published In Advanced Energy Materials
2020	Vacancy Engineering of Iron-Doped W18O49 Nanoreactors for Low-Barrier Electrochemical Nitrogen Reduction Published In Angewandte Chemie - International Edition
2019	Rational design of two-dimensional hybrid Co/N-doped carbon nanosheet arrays for efficient bi-functional electrocatalysis Published In Sustainable Energy and Fuels
2019	Ultra-thin Ga nanosheets: Analogues of high pressure Ga(iii) Published In Nanoscale

Keywords

low-dimensional materials; first principles calculations; energy conversion and storage

Full Name

Si Zhou

Mailing Address

Squires Way, North Wollongong

Wollongong

NSW

2500

Australia

Located In Facility

Web Of Science Researcher Id

P-6339-2016

Zhou, Si Dr.

Faculty Member

Overview

Overview

Research Areas

Research Overview

Geographic Focus

Publications

Selected Publications

Journal Article

Background

Keywords

Contact

Full Name

Mailing Address

Located In Facility

Identity

Web Of Science Researcher Id

Overview

Research Areas

Research Overview

Geographic Focus

Publications

Selected Publications

Journal Article

Background

Keywords

Contact

Full Name

Mailing Address

Located In Facility

Identity

Web Of Science Researcher Id

Visualisations

Research Areas

Geographic Focus