# First-principles, atomistic thermodynamics for oxidation catalysis

Source: [First-principles, atomistic thermodynamics for oxidation catalysis](<https://www.sota2.com/research/paper/68fa25be2c2a3760193b354a>)

Collection index: [llms.txt](<https://www.sota2.com/research/llms.txt>)

Data updated: 2025-10-24T10:56:31.190Z

Authors: Karsten Reuter, Matthias Scheffler

Published: 2002-11-26T17:36:33.000Z

## Abstract

Present knowledge of the function of materials is largely based on studies (experimental and theoretical) that are performed at low temperatures and ultra-low pressures. However, the majority of everyday applications, like e.g. catalysis, operate at atmospheric pressures and temperatures at or higher than 300 K. Here we employ ab initio, atomistic thermodynamics to construct a phase diagram of surface structures in the (T,p)-space from ultra-high vacuum to technically-relevant pressures and temperatures. We emphasize the value of such phase diagrams as well as the importance of the reaction kinetics that may be crucial e.g. close to phase boundaries.

## Recorded benchmark results

A research result applies to its stated dataset, split, metric and evaluation configuration. Compare like-for-like settings, preserve the metric's unit and direction, and distinguish paper-reported results from independent reproduction. The best result recorded here is not a claim of exhaustive, current global coverage.

## Original sources and implementation

[Original paper](<https://arxiv.org/abs/cond-mat/0211602>)

[PDF](<https://arxiv.org/pdf/cond-mat/0211602.pdf>)