Ni decorated ReS2 monolayer as gas sensor or adsorbent for agricultural greenhouse gases NH3, NO2 and Cl2: A DFT study

Adsorption of LIBs Thermal Runaway Gases on TM-Decorated HfS2 Surface: A DFT Study

“…Because it is a decorative system, it is necessary to calculate the binding energy of the system to ensure the stability of the system. The binding energy formula is as follows: , E b = E normalTM @ normalHfS 2 − E TM − E normalHfS 2 where E TM@HfS2 , E TM , and E HfS2 represent the energies of the TM-decorated HfS 2 monolayer, a TM(Co/Rh/Ir) atom, and an HfS 2 monolayer, respectively. The adsorption energy is used to represent the adsorption strength of different gases on the substrate, so the adsorption energy formula is as follows: , E a = E normalgas / normalsubstrate − E gas − E substrate where E gas/substrate , E gas , and E substrate represent the energy of the substrate with adsorbed gas molecules, gas molecules, and substrate, respectively.…”

“…Because it is a decorative system, it is necessary to calculate the binding energy of the system to ensure the stability of the system. The binding energy formula is as follows: 20,21…”