Accurate gas-surface chemistry from first principles

气体表面化学的许多方面仍然无法解释，尽管大约90%的工业化学品生产依赖于多相催化。一个主要的问题是，用于研究气体表面化学的常用模拟方法没有充分考虑固体催化剂表面原子运动的影响，从而妨碍了对表面温度和振动能量转移影响的准确研究。 该项目旨在开发方法，将表面原子运动纳入气体-表面相互作用的真实原子模拟中。将研究工业上重要的催化作用的未解释的物理和化学。更好地了解在催化表面上反应的分子的物理和化学性质，有可能改善工业生产，在材料上形成新的功能涂层，例如，增强耐腐蚀性工程。

Many aspects of gas-surface chemistry remain unexplained, despite around 90% of industrial chemical production relying on heterogeneous catalysis. A major problem is that common simulation methods used to study gas-surface chemistry do not adequately incorporate the effect of the motion of the atoms in the solid catalyst surface, preventing accurate study of surface temperature and vibrational energy transfer effects. This project aims to develop methods to incorporate surface atom motion in realistic atomistic simulations of gas-surface interactions. The unexplained physics and chemistry of industrially-important catalysis will be investigated. A better understanding of the physics and chemistry of molecules reacting on catalytic surfaces has the potential to allow for improved industrial production, new functional coatings on materials and, for example, enhanced engineering of corrosion resistance.