Working Paper Review Version 1 This version is not peer-reviewed

Artificial Photosynthesis: Is Computation Ready for the Challenge Ahead?

Version 1 : Received: 29 September 2020 / Approved: 30 September 2020 / Online: 30 September 2020 (16:44:21 CEST)

How to cite: Osella, S. Artificial Photosynthesis: Is Computation Ready for the Challenge Ahead?. Preprints 2020, 2020090760 Osella, S. Artificial Photosynthesis: Is Computation Ready for the Challenge Ahead?. Preprints 2020, 2020090760

Abstract

A tremendous effort is currently devoted to the generation of novel hybrid materials with enhanced electronic properties for the creation of artificial photosynthetic systems. This compelling and challenging problem is well-defined from an experimental point of view, as the design of such materials relies on combining organic materials or metals with biological systems like redox-active proteins. Such hybrid systems can be used e.g. as bio-sensors, bio-fuel cells, biohybrid photoelectrochemical cells and nanosctuctured photoelectronic devices. Despite these efforts, the main bottleneck is the formation of efficient interfaces between the biological and the organic/metal counterparts for efficient electron transfer (ET). It is within this aspect that computation can make the difference and improve the current understanding of the mechanisms underneath the interface formation and the charge transfer efficiency. Yet, the systems considered are more and more complex, reaching (and often passing) the limit of current computation power. In this review, recent developments in computational methods for studying complex systems for artificial photosynthesis will be provided and selected cases discussed, to assess the inherent ability of computation to leave a mark in this field of research.

Subject Areas

multiscale computation; electron transfer; light harvesting

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