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Unraveling the photocatalytic potential of transition metal sulfide and selenide monolayers for overall water splitting and photo-corrosion inhibition

Promising transition metal dichalcogenides for over all water splitting are identified through a screening process as described below. The paper is publish in JMCA.

In-plane heterostructures of transition metal dichalcogenide monolayers with enhanced charge separation and effective overall water splitting

The role of in-plane interfcae in solar water splitting are extensively studied by first principles calculations and molecular dynmaic simulation.

Computational insight of ZrS2/graphene heterobilayer as an efficient anode material

A capture of Li diffusion on the surafce of 1T-ZrS2 monolayer taken from my paper, published in Applied Surface Science.

Orientation dependent electronic and optical properties of ZnS nanowires and ZnS—Si core shell nanowires

The strong optical absorption in [110] directional ZnS—Si core shell nanowires from visible to UV region represents significance to the optoelectronic and energy harvesting devices.

Surface-Engineered LSCF Electrode via PrNi0.7Co0.3O3-delta Infiltration for Superior Performance and Stability in Reversible Protonic Ceramic Cells

DFT calculations of oxygen evolution/reduction reaction energetics and oxygen vacancies in pristine and defective PNC structures, published in Small.

publications

Enhanced electronic and optical properties of three TMD heterobilayers

Published in , 2018

Recommended citation: Shafiq Ur Rehman, D. Zejun, Phys. Chem. Chem. Phys, 2018,20, 16604-16614.
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Computational insight of ZrS2-graphene heterobilayer as an efficient anode material

Published in , 2021

Recommended citation: Shafiq Ur Rehman, A. Samad, M. Saeed, B. Amin, M. Hafeez, M. I. Mir, Z. Ling, Applied Surface Science 551 (2021) 149304.
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Unraveling the photocatalytic potential of transition metal sulfide and selenide monolayers for overall water splitting and photo-corrosion inhibition

Published in , 2024

Recommended citation: Shafiq Ur Rehman, J.Wang, G. Wu, S. Ali, J. Xian, N. Mahmood, J. Mater. Chem. A, 2024,12, 6693-6702.
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In-plane heterostructures of transition metal dichalcogenide monolayers with enhanced charge separation and effective overall water splitting

Published in , 2024

Recommended citation: Shafiq Ur Rehman, Q. H. Sun, J. Wang, W. q. Lv, A. Khan, Y. F. Liu, N. Mahmood, J. Xian, Int. j Hydrogen Energy, 80(2024)280–288.
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