(411g) Predicting Site-Specific Reactivity from Local Surface Properties
AIChE Annual Meeting
Thursday, November 18, 2021 - 1:30pm to 1:50pm
The properties described above are evaluated on metal and transition metal oxide surfaces using density functional theory calculations, as exemplified in Figure 1. Figure 1 also demonstrates the general vision of our methods, where property information is taken from both the catalyst and the interacting adsorbate, and thereafter combined to describe the total interaction. The functional form for weighting the contributions of the properties varies depending on the character of the interacting compounds, going from linear relationships for simple cases to convoluted machine-learned non-linear functions for more complex interactions. Also the amount of information needed from neighboring sites varies with the interaction type. These aspects will be discussed in the presentation, addressing advantages and disadvantages of our methods in relation to other approaches.
To demonstrate our methods, we apply them to a few test cases including the adsorption and dissociation of small molecules such as CO, H2, H2O, CH4, and NH3 â important in numerous catalytic processes. We envisage that these methods will be of broad general use in surface science and catalysis, including both thermal and electrochemical applications.