Adsorptions of C₅F₁₀O decomposed compounds on the Cu-decorated NiS₂ monolayer: a first-principles theory

Pd-Decorated WTe2 Monolayer as a Favorable Sensing Material toward SF6 Decomposed Species: A DFT Study

“…A 4 × 4 × 1 supercell was established for the WTe 2 monolayer, which contains 16 W atoms and 32 Te atoms with a vacuum region of 15 Å along the z direction to prevent the possible interactions between the adjacent units . The binding energy ( E b ) was determined to reflect the binding force between the Pd dopant and the WTe 2 monolayer, calculated as E normalb = E normalP normald − normalW normalT normale 2 − E normalW normalT normale 2 − E normalP normald where E normalP normald − normalW normalT normale 2 and E normalW normalT normale 2 mean the total energy of the Pd-decorated and intrinsic WTe 2 monolayers, respectively, and E Pd is the energy of the single Pd atom in its bulk structure . At the same time, the adsorption energy ( E ad ) was calculated to evaluate the binding strength between the Pd–WTe 2 monolayer and the gas species and is expressed as E normala normald = E normalP normald − normalW normalT normale 2 / normalg normala normals − E normalP normald − normalW normalT normale 2 − E normalg normala normals where ...…”

“…A 4 × 4 × 1 supercell was established for the WTe 2 monolayer, which contains 16 W atoms and 32 Te atoms with a vacuum region of 15 Å along the z direction to prevent the possible interactions between the adjacent units . The binding energy ( E b ) was determined to reflect the binding force between the Pd dopant and the WTe 2 monolayer, calculated as where and mean the total energy of the Pd-decorated and intrinsic WTe 2 monolayers, respectively, and E Pd is the energy of the single Pd atom in its bulk structure . At the same time, the adsorption energy ( E ad ) was calculated to evaluate the binding strength between the Pd–WTe 2 monolayer and the gas species and is expressed as where , , and E gas are the energies of the Pd–WTe 2 /gas system, the isolated Pd–WTe 2 system, and the gas molecule, respectively.…”

Compatibility and Interaction Mechanism between the C4F7N/CO2/O2 Gas Mixture and FKM and NBR

“…Figure shows the optimized structure of type 26, type 246 FKM, and NBR monomer molecules and the corresponding Mayer bond order (MBO), respectively . The bond strength of CN and CC is the highest, with the MBO reaching 2.994 and 1.822, respectively.…”

Ni-Decorated PtS2 Monolayer as a Strain-Modulated and Outstanding Sensor upon Dissolved Gases in Transformer Oil: A First-Principles Study

“…44 The 10 × 10 × 1 k-point meshes of the Monkhorst−Pack was sampled for the geometric optimization and electronic calculations. 45 The energy tolerance accuracy (energy convergence) and smearing were defined as 10 −5 and 0.005 Ha, respectively, 46 with the global orbital cut-off radius set as 5.0 Å to enable the good accuracy of the total energy. 47 A 3 × 3 × 1 pristine PtS 2 supercell was used as the nanosupport to implement the following simulations, with a vacuum area of 20 Å to avoid the probable interactions.…”

“… 44 The 10 × 10 × 1 k -point meshes of the Monkhorst–Pack was sampled for the geometric optimization and electronic calculations. 45 The energy tolerance accuracy (energy convergence) and smearing were defined as 10 –5 and 0.005 Ha, respectively, 46 with the global orbital cut-off radius set as 5.0 Å to enable the good accuracy of the total energy. 47 …”