A first principles study of hydrogen storage on lithium decorated two dimensional carbon allotropes
Shwetank Yadav , Jasmine Tam , Chandra Veer Singh
International Journal of Hydrogen Energy 40 ( 18) 6128 -6136
31
2015
A van der Waals density functional theory comparison of metal decorated graphene systems for hydrogen adsorption
Janet Wong , Shwetank Yadav , Jasmine Tam , Chandra Veer Singh
Journal of Applied Physics 115 ( 22) 224301
27
2014
Metadynamics-Biased ab Initio Molecular Dynamics Study of Heterogeneous CO2 Reduction via Surface Frustrated Lewis Pairs
Mireille Ghoussoub , Shwetank Yadav , Kulbir Kaur Ghuman , Geoffrey A. Ozin
ACS Catalysis 6 ( 10) 7109 -7117
62
2016
Predicting aggregation energy for single atom bimetallic catalysts on clean and O* adsorbed surfaces through machine learning models
Zhuole Lu , Shwetank Yadav , Chandra Veer Singh
Catalysis Science & Technology 10 ( 1) 86 -98
26
2020
Molecular adsorption and surface formation reactions of HCl, H2 and chlorosilanes on Si(100)-c(4 × 2) with applications for high purity silicon production
Shwetank Yadav , Chandra Veer Singh
Applied Surface Science 475 124 -134
3
2019
Atomic structure of Ni-Nb-Y amorphous alloys and water-surface adsorption characteristics
Sean Grixti , Shwetank Yadav , Steven Thorpe , Chandra Veer Singh
Computational Materials Science 169 109095
1
2019
Solar grade silicon production: A review of kinetic, thermodynamic and fluid dynamics based continuum scale modeling
Shwetank Yadav , Kinnor Chattopadhyay , Chandra Veer Singh
Renewable & Sustainable Energy Reviews 78 1288 -1314
14
2017
First Principles Investigation of HCl, H2, and Chlorosilane Adsorption on Cu3Si Surfaces with Applications for Polysilicon Production
Shwetank Yadav , Chandra Veer Singh
Journal of Physical Chemistry C 122 ( 35) 20252 -20260
1
2018
Understanding the Independent and Interdependent Role of Water and Oxidation on the Tribology of Ultrathin Molybdenum Disulfide (MoS2)
Taib Arif , Shwetank Yadav , Guillaume Colas , Chandra Veer Singh
Advanced Materials Interfaces 6 ( 22) 1901246
22
2019
Defect engineering of graphene for effective hydrogen storage
Shwetank Yadav , Zhihui Zhu , Chandra Veer Singh
International Journal of Hydrogen Energy 39 ( 10) 4981 -4995
94
2014
Adsorption and Dissociation of H2O on Monolayered MoS2 Edges: Energetics and Mechanism from ab Initio Simulations
Kulbir Kaur Ghuman , Shwetank Yadav , Chandra Veer Singh
Journal of Physical Chemistry C 119 ( 12) 6518 -6529
104
2015
Interfacial interactions and tribological behavior of metal-oxide/2D-material contacts
Shwetank Yadav , Taib Arif , Guorui Wang , Rana NS Sodhi
Tribology Letters 69 ( 3) 91
9
2021
Friction of magnetene, a non--van der Waals 2D material
Peter Serles , Taib Arif , Anand B Puthirath , Shwetank Yadav
Science advances 7 ( 47) eabk2041
10
2021
Multiscale Modelling of Hydrochlorination Reactions for Solar Grade Silicon Production
Shwetank Yadav
Smpte Journal
2021
Multifunctional Applications Enabled by Fluorination of Hexagonal Boron Nitride
Devashish Salpekar , Peter Serles , Guillaume Colas , Li Ma
Small 2311836 -2311836
2024
Automatically Capturing Key Features for Predicting Superionic Conductivity of Solid-State Electrolytes Using a Neural Network
Zhuole Lu , Parvin Adeli , Chae-Ho Yim , Ming Jiang
ACS Applied Energy Materials 5 ( 7) 8042 -8048
3
2022
Multiscale Simulations of Hydrochlorination on Si and Cu3si Surfaces with Applications for Polysilicon Production
Shwetank Yadav , Chandra Veer Singh
Available at SSRN 4492518
First principles investigation of nanomaterials for hydrogen generation and hydrogen storage
Shwetank Yadav
University of Toronto (Canada)
1
2015