First-Principles Studies of the Adsorption and Catalytic Properties for Gas Molecules on h-BN Monolayer Doped with Various Transition Metal Atoms

Highly sensitive work function type room temperature gas sensor based on Ti doped hBN monolayer for sensing CO2, CO, H2S, HF and NO. A DFT study

“…Similar deformation of CO 2 structure is noticed when adsorbed on TM functionalized 2D materials in previous reports. 33,51 The O–C and C–O bond lengths of CO 2 increase from 1.19 to 1.26 and 1.22 Å, indicating strong interaction between CO 2 molecule and Ti doped hBN monolayer. As for CO, the adsorption distance is measured to be 2.01 Å.…”

“…NO and CO gases were captured most easily by Pt doped hBN system. 33 Anota E. C. activated the boron nitride nano-sheet by replacing basic hexagon of boron nitride nano-sheet with homo-nuclear atoms (boron) at its center. Concentration of higher negative charge appeared at triangular and pentagonal structures due to boron atoms population.…”

Adsorption and Sensing Performances of MoTe2 Monolayers Doped with Pd, Ni, and Pt for SO2 and NH3: A DFT Investigation

“…It has been confirmed in many catalytic systems that the introduction of TMA doping into the substrate material can improve catalytic activity. , As common catalysts, Ni, Pd, and Pt are usually used as dopants in industrial manufacturing and environmental monitoring. − In addition, because transition metals have particular localized d orbitals, they are also often good catalysts and dopants for gas molecules . Doping TMA on the surface of nanomaterials can effectively enhance their chemical sensitivity and electrical properties. − Moreover, TMA can increase the charge transfer amount, make the reaction of the gas sensor more obvious, and provide more active sites for gas molecules to adsorb. , Therefore, TMA may also be good a dopant to improve the gas adsorption of MoTe 2 .…”

“…56−58 In addition, because transition metals have particular localized d orbitals, they are also often good catalysts and dopants for gas molecules. 9 Doping TMA on the surface of nanomaterials can effectively enhance their chemical sensitivity and electrical properties. 10−13 Moreover, TMA can increase the charge transfer amount, make the reaction of the gas sensor more obvious, and provide more active sites for gas molecules to adsorb.…”

First-Principles Study of Titanium and Lithium Adsorption on Perfect and Defective Hexagonal Boron Nitride Monolayer Under Effects of Charging

“…The formation of a highly regular selfassembled BN nanostructure with a periodicity of 3.22 nm on Rh (111) by CVD of borazine ("NanoMesh") was first obtained by Corso et al, and the BN monolayer structure was modeled by Laskowski et al [8][9]. From then until now, many studies related to h-BN monolayer have been performed [10][11][12][13][14][15][16][17][18][19][20][21].…”