1.

Executive Summary

iii

2.

Introduction

1

3.

Catalyst Synthesis and Characterization

9

4.

Reaction Dynamics and Operando Characterization

13

5.

High-Throughput Methods

17

5.1

Overview of Combinatorial Center

17

5.1.1

Module for Characterization of the Active Site

18

5.1.2

Module for Structural Aspects

18

5.1.3

Module for Mechanistic and Kinetic Studies

18

5.2

Additional Capabilities of the Center

19

5.3

Interaction of the Center with Industry

19

5.4

Summary

19

6.

Theory and Computation

21

6.1

Computational Methods:  Validation and Benchmarking

21

6.2

Databases

22

6.3

Software and Theory Needs

22

6.4

Summary

25

7.

Conclusions and Recommendations

25

8.

Sources

27

9.

A

Workshop Agenda 

A.1
39

10.

B

Participants

B.1
40

11.

C

Abbreviations

C.1
43