This work explored the use of density functional theory (DFT) first principles and FactSage simulations to predict suitable Ni-Cr-Al alloy compositions that can be used in the petrochemical industry. Currently, there is a need for improving production efficiency in the petrochemical industries, resulting in the use of higher operating temperatures and pressures, as well as higher levels of carbon dioxide (CO₂). High-temperature operations results in metal pitting that occurs in carbon supersaturated gaseous environments at temperatures ranging from 400 to 850°C. The simulated phase diagrams of Ni-Cr, Ni-Al and Ni-Cr-Al alloys showed that the stable phases were found to be BCC and FCC. BCC is chromium (Cr)-dominant, and FCC is nickel (Ni)-dominant. The Gibbs free energy of the alloys shows that the alloys are thermodynamically stable at 650°C. CASTEP simulation was used to calculate the mechanical properties of Ni-Cr-Al alloys using the supercell approach. From the calculations, we can see the suitable working range for Cr is between 18.25 and 25 at.%, and with Al 6.25 at.% it showed to be the best alloying concentration for the ternary alloy. The metal dusting results showed that with CO exposure, the alloys experience carbon attack at low CO exposure, due to a minimum amount of oxide layer that is present. With the exposure to CO-H₂-H₂O, all samples had oxide layers that formed. It can be concluded that Ni - 30.67 at.% Cr - 6.25 at.% Al performed better as a metal dusting resistance alloy when exposed to CO and CO-H₂-H₂O at 525 and at 650°C.