Achieving rational design of alloy catalysts using a descriptor based on a quantitative structure–energy equation

Abstract

Rational design of high-activity alloy catalysts for NO oxidation.

CATKINAS: A large‐scale catalytic microkinetic analysis software for mechanism auto‐analysis and catalyst screening

“…Based on CATKINAS, we have completed a series of work ranging from theoretical methods development to catalyst design of different systems. [36][37][38][39][40][41][42][43][44][45][46][47][48][49][50][53][54] The package aims to construct a systematic microkinetic modeling platform and our group is continuing to perfect it with more functions in the broad field of rational catalyst design, for example, automatic generation of reaction networks and interaction with first-principles calculation packages or external databases.…”

“…The reversibility iteration method (RIM) [36] is firstly developed in an F I G U R E 3 The reaction rate (A), C# coverage distribution (B), coverage summary (C), reversibility of step R1 (D) and the rate (E) and coverage prediction (F) after calculation of 5% of the points . [37][38][39][40][41][42][43][44][45][46][47][48][49][50]…”

“…So far, in the simulation of dozens of different reaction systems and conditions, millions of solutions have been solved without error (under reasonable and meaningful reaction conditions). [ 37–50 ]…”

Rational catalyst design for CO oxidation: a gradient-based optimization strategy

“…Recently, the concept of the generalized coordination number was introduced by Calle-Vallejo et al [9][10][11] , using which the adsorption energies on many nanoparticles 9 and facets 10 can be predicted. Furthermore, the adsorption energy of an alloy surface can be evaluated using the bonding contribution equation [12][13][14] . Ma and Xin developed the orbitalwise coordination number to prediction adsorption properties of metal nanocatalysts 15 .…”

Towards the object-oriented design of active hydrogen evolution catalysts on single-atom alloys

“…The rapid development of density functional theory (DFT) has led to the unprecedented atomic-scale understanding of catalytic processes and catalyst screening in the past decades. Currently, a rational catalyst design strategy usually consists of two subtasks: one is the development of descriptor-based approach [1][2][3] for reducing the dimensionality of the parameter space to a few descriptors (preferably 1-2 adsorption energies) using so-called scaling relations and Brønsted-Evans-Polanyi relations [4][5][6][7][8] , which illustrates the relation between these descriptors and activity, resulting in volcano plots [8][9] . The other one still remains, however, a grand challenge: finding the specific materials meeting the requirement of activity descriptor.…”